CID 3010004

1h-benzimidazole-5-carboxylic acid, 2,2'-[(1s,2s)-1,2-dihydroxy-1,2-ethanediyl]bis-

Structural Information

Molecular Formula
C18H14N4O6
SMILES
C1=CC2=C(C=C1C(=O)O)NC(=N2)[C@@H]([C@H](C3=NC4=C(N3)C=C(C=C4)C(=O)O)O)O
InChI
InChI=1S/C18H14N4O6/c23-13(15-19-9-3-1-7(17(25)26)5-11(9)21-15)14(24)16-20-10-4-2-8(18(27)28)6-12(10)22-16/h1-6,13-14,23-24H,(H,19,21)(H,20,22)(H,25,26)(H,27,28)/t13-,14-/m1/s1
InChIKey
PHDBVKJHJBEVIN-ZIAGYGMSSA-N
Compound name
2-[(1S,2S)-2-(6-carboxy-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.09134 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.09862 181.9
[M+Na]+ 405.08056 189.4
[M-H]- 381.08406 180.5
[M+NH4]+ 400.12516 189.2
[M+K]+ 421.05450 184.5
[M+H-H2O]+ 365.08860 175.0
[M+HCOO]- 427.08954 192.0
[M+CH3COO]- 441.10519 189.3
[M+Na-2H]- 403.06601 181.5
[M]+ 382.09079 182.3
[M]- 382.09189 182.3
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.