Analyte Name

Colibactin

Molecular Formula

C37H38N8O7S2

Molecular Weight

770.88

SMILES

O=C(CNC(CC(C1(CC1)NC2=O)=C2C3=N[C@H](CC3)C)=O)C4=CSC(C(C(C5=CSC(CNC(CC(C6(CC6)NC7=O)=C7C8=N[C@H](CC8)C)=O)=N5)=O)=O)=N4

InChI

InChI=1S/C37H38N8O7S2/c1-17-3-5-21(40-17)29-19(36(7-8-36)44-33(29)51)11-26(47)38-13-25(46)23-15-54-35(43-23)32(50)31(49)24-16-53-28(42-24)14-39-27(48)12-20-30(22-6-4-18(2)41-22)34(52)45-37(20)9-10-37/h15-18H,3-14H2,1-2H3,(H,38,47)(H,39,48)(H,44,51)(H,45,52)/t17-,18-/m0/s1

IUPAC

2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]-N-[[4-[2-[4-[2-[[2-[6-[(2S)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]-5-oxo-4-azaspiro[2.4]hept-6-en-7-yl]acetyl]amino]acetyl]-1,3-thiazol-2-yl]-2-oxoacetyl]-1,3-thiazol-2-yl]methyl]acetamide

Country of Origin

CANADA

Product Format

Neat