PSMA-11 2,2,2-Trifluoroacetate

Analyte Name

PSMA-11 2,2,2-Trifluoroacetate

CAS Number

2412149-32-5

Molecular Formula

C44H62N6O17 • C2HF3O2

Molecular Weight

1061.01

Accurate Mass

1060.41

SMILES

OC(CC[C@H](NC(N[C@H](CCCCNC(CCCCCNC(CCC1=CC=C(C(CN(CCN(CC(O)=O)CC2=CC(CCC(O)=O)=CC=C2O)CC(O)=O)=C1)O)=O)=O)C(O)=O)=O)C(O)=O)=O.OC(C(F)(F)F)=O

InChI

InChI=1S/C44H62N6O17.C2HF3O2/c51-34-13-8-28(22-30(34)24-49(26-40(59)60)20-21-50(27-41(61)62)25-31-23-29(9-14-35(31)52)11-16-38(55)56)10-15-37(54)46-18-4-1-2-7-36(53)45-19-5-3-6-32(42(63)64)47-44(67)48-33(43(65)66)12-17-39(57)58;3-2(4,5)1(6)7/h8-9,13-14,22-23,32-33,51-52H,1-7,10-12,15-21,24-27H2,(H,45,53)(H,46,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H2,47,48,67);(H,6,7)/t32-,33+;/m1./s1

IUPAC

(3S,7R)-22-(3-(((2-((5-(2-carboxyethyl)-2-hydroxybenzyl)(carboxymethyl)amino)ethyl)(carboxymethyl)amino)methyl)-4-hydroxyphenyl)-5,13,20-trioxo-4,6,12,19-tetraazadocosane-1,3,7-tricarboxylic acid--2,2,2-trifluoroacetic acid (1/1)

Alternate CAS Number

1366302-52-4

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat