Analyte Name

6-(2-Carboxy-4(or 5)-(((2,5-dioxo-1-pyrrolidinyl)oxy)carbonyl)phenyl)-1,2,10,11-tetrahydro-1,2,2,10,10,11-hexamethyl-4,8-bis(sulfomethyl)pyrano(3,2-g:5,6-g')diquinolin-13-ium inner salt

CAS Number

295348-87-7

Molecular Formula

C39 H39 N3 O13 S2

Molecular Weight

821.869

Accurate Mass

821.192

SMILES

CN1C2C=C3Oc4cc5N(C)C(C)(C)C=C(CS(=O)(=O)O)c5cc4C(=C3C=C2C(=CC1(C)C)CS(=O)(=O)O)c6ccc(cc6C(=O)O)C(=O)ON7C(=O)CCC7=O

InChI

InChI=1S/C39H39N3O13S2/c1-38(2)16-21(18-56(48,49)50)24-12-27-31(14-29(24)40(38)5)54-32-15-30-25(22(19-57(51,52)53)17-39(3,4)41(30)6)13-28(32)35(27)23-8-7-20(11-26(23)36(45)46)37(47)55-42-33(43)9-10-34(42)44/h7-8,11-17,29H,9-10,18-19H2,1-6H3,(H,45,46)(H,48,49,50)(H,51,52,53)

IUPAC

5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[6,7,7,19,19,20-hexamethyl-9,17-bis(sulfomethyl)-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(22),3(12),4,8,10,13,15,17-octaen-13-yl]benzoic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Contaminant

Product Format

Neat