CID 490957

2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]propanedioic acid

Structural Information

Molecular Formula
C22H22N4O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(C(=O)O)C(=O)O)N=C2C4=CC=CC=N4
InChI
InChI=1S/C22H22N4O5/c27-20(25-18(21(28)29)22(30)31)13-9-10-17-16(12-13)24-19(15-8-4-5-11-23-15)26(17)14-6-2-1-3-7-14/h4-5,8-12,14,18H,1-3,6-7H2,(H,25,27)(H,28,29)(H,30,31)
InChIKey
BUOXIFYALYUMPC-UHFFFAOYSA-N
Compound name
2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.15903 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.16631 194.6
[M+Na]+ 445.14825 197.4
[M-H]- 421.15175 198.5
[M+NH4]+ 440.19285 200.1
[M+K]+ 461.12219 193.3
[M+H-H2O]+ 405.15629 184.1
[M+HCOO]- 467.15723 206.6
[M+CH3COO]- 481.17288 224.1
[M+Na-2H]- 443.13370 193.5
[M]+ 422.15848 191.5
[M]- 422.15958 191.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.