DOTAGA-IAC

Analyte Name

DOTAGA-IAC

Molecular Formula

C37 H58 N10 O15 S

Molecular Weight

914.979

Accurate Mass

914.38

SMILES

OC(=O)CN1CCN(CC(=O)O)CCN(CCN(CC(=O)O)CC1)C(CCC(=O)NCCS(=O)(=O)N[C@@H](CNC(=O)c2ccc(OCCNC3=NCCCN3)cc2)C(=O)O)C(=O)O

InChI

InChI=1S/C37H58N10O15S/c48-30(7-6-29(36(58)59)47-18-16-45(24-32(51)52)14-12-44(23-31(49)50)13-15-46(17-19-47)25-33(53)54)38-11-21-63(60,61)43-28(35(56)57)22-42-34(55)26-2-4-27(5-3-26)62-20-10-41-37-39-8-1-9-40-37/h2-5,28-29,43H,1,6-25H2,(H,38,48)(H,42,55)(H,49,50)(H,51,52)(H,53,54)(H,56,57)(H,58,59)(H2,39,40,41)/t28-,29?/m0/s1

IUPAC

5-[2-[[(1S)-1-carboxy-2-[[4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]ethyl]sulfamoyl]ethylamino]-5-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat