Analyte Name

(2S)-2-(((1S)-1-carboxy-5-(6-(3-(3-((2-((5-(2-carboxyethyl)-2-hydroxyphenyl)methyl-(carboxymethyl)amino)ethyl-(carboxymethyl)amino)methyl)-4-hydroxyphenyl)propanoylamino)hexanoylamino)pentyl)carbamoylamino)pentanedioic acid

CAS Number

1366302-52-4

Molecular Formula

C44 H62 N6 O17

Molecular Weight

946.993

Accurate Mass

946.417

SMILES

OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)O)ccc2O)CC(=O)O)c1)C(=O)O)C(=O)O

InChI

InChI=1S/C44H62N6O17/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/h8-9,13-14,22-23,32-33,51-52H,1-7,1

IUPAC

(2S)-2-[[(1S)-1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat