CID 5276156

Serine, n-[[1-cyclohexyl-2-(6-quinolinyl)-1h-benzimidazol-5-yl]carbonyl]-

Structural Information

Molecular Formula
C26H26N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CO)C(=O)O)N=C2C4=CC5=C(C=C4)N=CC=C5
InChI
InChI=1S/C26H26N4O4/c31-15-22(26(33)34)29-25(32)18-9-11-23-21(14-18)28-24(30(23)19-6-2-1-3-7-19)17-8-10-20-16(13-17)5-4-12-27-20/h4-5,8-14,19,22,31H,1-3,6-7,15H2,(H,29,32)(H,33,34)
InChIKey
DEYNKUCODBCHMZ-UHFFFAOYSA-N
Compound name
2-[(1-cyclohexyl-2-quinolin-6-ylbenzimidazole-5-carbonyl)amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.1954 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20268 205.7
[M+Na]+ 481.18462 208.8
[M-H]- 457.18812 210.1
[M+NH4]+ 476.22922 210.8
[M+K]+ 497.15856 202.7
[M+H-H2O]+ 441.19266 194.4
[M+HCOO]- 503.19360 216.3
[M+CH3COO]- 517.20925 211.1
[M+Na-2H]- 479.17007 205.5
[M]+ 458.19485 202.7
[M]- 458.19595 202.7
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.