CID 138805674

Colibactin

Structural Information

Molecular Formula
C37H38N8O7S2
SMILES
C[C@H]1CCC(=N1)C2=C(C3(CC3)NC2=O)CC(=O)NCC4=NC(=CS4)C(=O)C(=O)C5=NC(=CS5)C(=O)CNC(=O)CC6=C(C(=O)NC67CC7)C8=N[C@H](CC8)C
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
InChIKey
ZWKHDAZPVITMAI-ROUUACIJSA-N
Compound name
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
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

193
References

368
Patents

770.23047 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.23775 215.5
[M+Na]+ 793.21969 229.4
[M-H]- 769.22319 217.8
[M+NH4]+ 788.26429 221.0
[M+K]+ 809.19363 226.8
[M+H-H2O]+ 753.22773 196.7
[M+HCOO]- 815.22867 222.7
[M+CH3COO]- 829.24432 226.1
[M+Na-2H]- 791.20514 215.5
[M]+ 770.22992 240.1
[M]- 770.23102 240.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe