CID 135488178

4,4'-[carbonylbis(imino-3,1-phenylene-1h-benzimidazole-2,5-diylcarbonylimino)]dibenzenesulfonic acid

Structural Information

Molecular Formula
C41H30N8O9S2
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C3=NC4=C(N3)C=CC(=C4)C(=O)NC5=CC=C(C=C5)S(=O)(=O)O)C6=NC7=C(N6)C=CC(=C7)C(=O)NC8=CC=C(C=C8)S(=O)(=O)O
InChI
InChI=1S/C41H30N8O9S2/c50-39(42-27-9-13-31(14-10-27)59(53,54)55)25-7-17-33-35(21-25)48-37(46-33)23-3-1-5-29(19-23)44-41(52)45-30-6-2-4-24(20-30)38-47-34-18-8-26(22-36(34)49-38)40(51)43-28-11-15-32(16-12-28)60(56,57)58/h1-22H,(H,42,50)(H,43,51)(H,46,48)(H,47,49)(H2,44,45,52)(H,53,54,55)(H,56,57,58)
InChIKey
NVUWDHSNNVCXPZ-UHFFFAOYSA-N
Compound name
4-[[2-[3-[[3-[5-[(4-sulfophenyl)carbamoyl]-1H-benzimidazol-2-yl]phenyl]carbamoylamino]phenyl]-1H-benzimidazole-5-carbonyl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

842.1577 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.16498 257.5
[M+Na]+ 865.14692 272.1
[M-H]- 841.15042 259.8
[M+NH4]+ 860.19152 264.2
[M+K]+ 881.12086 262.2
[M+H-H2O]+ 825.15496 237.5
[M+HCOO]- 887.15590 265.0
[M+CH3COO]- 901.17155 267.8
[M+Na-2H]- 863.13237 267.8
[M]+ 842.15715 304.0
[M]- 842.15825 304.0
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.