CID 489259

Chembl75693

Structural Information

Molecular Formula
C31H27N7O9
SMILES
CN1C2=C(C=CC(=C2)C(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)N=C1CC4=NC5=C(N4)C=C(C=C5)C(=O)N
InChI
InChI=1S/C31H27N7O9/c1-38-23-12-15(3-5-20(23)36-25(38)13-24-34-19-4-2-14(27(32)41)11-22(19)35-24)28(42)33-18-9-16(8-17(10-18)30(44)45)29(43)37-21(31(46)47)6-7-26(39)40/h2-5,8-12,21H,6-7,13H2,1H3,(H2,32,41)(H,33,42)(H,34,35)(H,37,43)(H,39,40)(H,44,45)(H,46,47)
InChIKey
XRJOBHCVBPTLOL-UHFFFAOYSA-N
Compound name
2-[[3-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-5-carboxybenzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.187 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.19428 233.0
[M+Na]+ 664.17622 238.8
[M-H]- 640.17972 231.9
[M+NH4]+ 659.22082 236.0
[M+K]+ 680.15016 233.4
[M+H-H2O]+ 624.18426 212.5
[M+HCOO]- 686.18520 237.4
[M+CH3COO]- 700.20085 241.1
[M+Na-2H]- 662.16167 243.1
[M]+ 641.18645 265.9
[M]- 641.18755 265.9
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

No patent data available for this compound.