Analyte Name

9-(2-Carboxy-5-(((2,5-dioxo-1-pyrrolidinyl)oxy)carbonyl)phenyl)-3,6-bis(4-(4-sulfobutyl)-1-piperazinyl)xanthylium Inner Salt

CAS Number

1454775-33-7

Molecular Formula

C41 H47 N5 O13 S2

Molecular Weight

881.968

Accurate Mass

881.261

SMILES

OS(=O)(=O)CCCCN1CCN(CC1)c2ccc3c(c4cc(ccc4C(=O)[O-])C(=O)ON5C(=O)CCC5=O)c6ccc(cc6[o+]c3c2)N7CCN(CCCCS(=O)(=O)O)CC7

InChI

InChI=1S/C41H47N5O13S2/c47-37-11-12-38(48)46(37)59-41(51)28-5-8-31(40(49)50)34(25-28)39-32-9-6-29(44-19-15-42(16-20-44)13-1-3-23-60(52,53)54)26-35(32)58-36-27-30(7-10-33(36)39)45-21-17-43(18-22-45)14-2-4-24-61(55,56)57/h5-10,25-27H,1-4,11-24H2,(H2-,49,50,52,53,54,55,56,57)

IUPAC

2-[3,6-bis[4-(4-sulfobutyl)piperazin-1-yl]xanthen-10-ium-9-yl]-4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylbenzoate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat