3,​6-Diamino-​9-​[2-​carboxy-​4(or 5)​-​[[(2,​5-​dioxo-​1-​pyrrolidinyl)​oxy]​carbonyl]​phenyl]​-​4,​5-​disulfo-xanthylium Inner Salt

Analyte Name

3,6-Diamino-9-(2-carboxy-4(or 5)-(((2,5-dioxo-1-pyrrolidinyl)oxy)carbonyl)phenyl)-4,5-disulfo-xanthylium Inner Salt

CAS Number

283176-30-7

Molecular Formula

C25H17N3O13S2

Molecular Weight

631.54

Accurate Mass

631.02

SMILES

NC(C=C(C(ON1C(CCC1=O)=O)=O)C2=C3OC4=C(S(O)(=O)=O)C(N)=CC=C4C25C6=C(C(O5)=O)C=CC=C6)=C3S(=O)(O)=O.NC(C(C(ON7C(CCC7=O)=O)=O)=CC8=C9OC%10=C(S(O)(=O)=O)C(N)=CC=C%10C8%11C%12=C(C(O%11)=O)C=CC=C%12)=C9S(=O)(O)=O

InChI

InChI=1S/2C25H17N3O13S2/c26-15-6-5-13-19(21(15)42(33,34)35)39-20-14(25(13)12-4-2-1-3-10(12)23(31)40-25)9-11(18(27)22(20)43(36,37)38)24(32)41-28-16(29)7-8-17(28)30;26-14-6-5-13-19(21(14)42(33,34)35)39-20-18(25(13)12-4-2-1-3-10(12)23(31)40-25)11(9-15(27)22(20)43(36,37)38)24(32)41-28-16(29)7-8-17(28)30/h2*1-6,9H,7-8,26-27H2,(H,33,34,35)(H,36,37,38)

IUPAC

3',6'-diamino-1'-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-4',5'-disulfonic acid--3',6'-diamino-2'-(((2,5-dioxopyrrolidin-1-yl)oxy)carbonyl)-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-4',5'-disulfonic acid (mixture)

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat