CID 490922

L-isoleucine, n-[[1-cyclohexyl-2-(2-pyridinyl)-1h-benzimidazol-5-yl]carbonyl]-

Structural Information

Molecular Formula
C25H30N4O3
SMILES
CC[C@H](C)[C@@H](C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC=CC=N3)C4CCCCC4
InChI
InChI=1S/C25H30N4O3/c1-3-16(2)22(25(31)32)28-24(30)17-12-13-21-20(15-17)27-23(19-11-7-8-14-26-19)29(21)18-9-5-4-6-10-18/h7-8,11-16,18,22H,3-6,9-10H2,1-2H3,(H,28,30)(H,31,32)/t16-,22-/m0/s1
InChIKey
PSBVIOAHEIZKFL-AOMKIAJQSA-N
Compound name
(2S,3S)-2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.23178 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.23906 204.6
[M+Na]+ 457.22100 206.7
[M-H]- 433.22450 209.1
[M+NH4]+ 452.26560 210.5
[M+K]+ 473.19494 201.5
[M+H-H2O]+ 417.22904 193.3
[M+HCOO]- 479.22998 216.5
[M+CH3COO]- 493.24563 230.8
[M+Na-2H]- 455.20645 201.7
[M]+ 434.23123 202.0
[M]- 434.23233 202.0
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.