CID 489244

Chembl311987

Structural Information

Molecular Formula
C28H24N6O8S
SMILES
CN1C2=C(C=CC(=C2)C(=O)NC(CC(=O)NS(=O)(=O)C3=CC=CC=C3C(=O)O)C(=O)O)N=C1CC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C28H24N6O8S/c1-34-21-12-15(10-11-19(21)31-24(34)14-23-29-17-7-3-4-8-18(17)30-23)26(36)32-20(28(39)40)13-25(35)33-43(41,42)22-9-5-2-6-16(22)27(37)38/h2-12,20H,13-14H2,1H3,(H,29,30)(H,32,36)(H,33,35)(H,37,38)(H,39,40)
InChIKey
LSHLEKMEDLSDPF-UHFFFAOYSA-N
Compound name
2-[[3-[[2-(1H-benzimidazol-2-ylmethyl)-3-methylbenzimidazole-5-carbonyl]amino]-3-carboxypropanoyl]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.13763 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.14491 230.2
[M+Na]+ 627.12685 233.7
[M-H]- 603.13035 235.3
[M+NH4]+ 622.17145 229.6
[M+K]+ 643.10079 231.0
[M+H-H2O]+ 587.13489 223.1
[M+HCOO]- 649.13583 238.2
[M+CH3COO]- 663.15148 255.6
[M+Na-2H]- 625.11230 231.8
[M]+ 604.13708 236.7
[M]- 604.13818 236.7
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.