CID 5276015

Schembl4126347

Structural Information

Molecular Formula
C26H27N3O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)CCCO
InChI
InChI=1S/C26H27N3O3/c30-14-4-5-20-11-8-17-15-18(9-12-22(17)27-20)25-28-23-16-19(26(31)32)10-13-24(23)29(25)21-6-2-1-3-7-21/h8-13,15-16,21,30H,1-7,14H2,(H,31,32)
InChIKey
AZHJJBXSNLQZGO-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[2-(3-hydroxypropyl)quinolin-6-yl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

429.20523 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.21251 205.2
[M+Na]+ 452.19445 210.9
[M-H]- 428.19795 209.7
[M+NH4]+ 447.23905 212.4
[M+K]+ 468.16839 202.9
[M+H-H2O]+ 412.20249 193.5
[M+HCOO]- 474.20343 216.3
[M+CH3COO]- 488.21908 211.6
[M+Na-2H]- 450.17990 204.6
[M]+ 429.20468 203.5
[M]- 429.20578 203.5
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.