CID 489254

Chembl80838

Structural Information

Molecular Formula
C30H26N6O9
SMILES
CN1C2=C(C=CC(=C2)C(=O)NC(CC3=C(C=CC(=C3)OCC(=O)O)C(=O)O)C(=O)O)N=C1CC4=NC5=C(N4)C=C(C=C5)C(=O)N
InChI
InChI=1S/C30H26N6O9/c1-36-23-11-15(3-7-20(23)34-25(36)12-24-32-19-6-2-14(27(31)39)9-21(19)33-24)28(40)35-22(30(43)44)10-16-8-17(45-13-26(37)38)4-5-18(16)29(41)42/h2-9,11,22H,10,12-13H2,1H3,(H2,31,39)(H,32,33)(H,35,40)(H,37,38)(H,41,42)(H,43,44)
InChIKey
FUISGSFZNLHRAT-UHFFFAOYSA-N
Compound name
2-[2-[[2-[(6-carbamoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carbonyl]amino]-2-carboxyethyl]-4-(carboxymethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.17615 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.18343 227.3
[M+Na]+ 637.16537 233.9
[M-H]- 613.16887 225.6
[M+NH4]+ 632.20997 230.1
[M+K]+ 653.13931 227.4
[M+H-H2O]+ 597.17341 207.3
[M+HCOO]- 659.17435 231.7
[M+CH3COO]- 673.19000 263.0
[M+Na-2H]- 635.15082 234.7
[M]+ 614.17560 256.8
[M]- 614.17670 256.8
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.