CID 5482965

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

Structural Information

Molecular Formula
C22H24N4O3
SMILES
C[C@@H](C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC=CC=N3)C4CCCCC4
InChI
InChI=1S/C22H24N4O3/c1-14(22(28)29)24-21(27)15-10-11-19-18(13-15)25-20(17-9-5-6-12-23-17)26(19)16-7-3-2-4-8-16/h5-6,9-14,16H,2-4,7-8H2,1H3,(H,24,27)(H,28,29)/t14-/m0/s1
InChIKey
SPTSVVDZKJZPHM-AWEZNQCLSA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.18484 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.19212 192.1
[M+Na]+ 415.17406 196.0
[M-H]- 391.17756 197.1
[M+NH4]+ 410.21866 200.0
[M+K]+ 431.14800 190.8
[M+H-H2O]+ 375.18210 181.1
[M+HCOO]- 437.18304 206.1
[M+CH3COO]- 451.19869 199.4
[M+Na-2H]- 413.15951 191.8
[M]+ 392.18429 189.2
[M]- 392.18539 189.2
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.