CID 5275977

Schembl4119020

Structural Information

Molecular Formula
C29H25N3O2
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=NC=C(C=C5C=C4)C6=CC=CC=C6
InChI
InChI=1S/C29H25N3O2/c33-29(34)22-13-14-27-26(17-22)31-28(32(27)24-9-5-2-6-10-24)21-12-11-20-15-23(18-30-25(20)16-21)19-7-3-1-4-8-19/h1,3-4,7-8,11-18,24H,2,5-6,9-10H2,(H,33,34)
InChIKey
OFKYLJUCSZOGCA-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(3-phenylquinolin-7-yl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

447.19467 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.20195 210.0
[M+Na]+ 470.18389 216.0
[M-H]- 446.18739 218.5
[M+NH4]+ 465.22849 216.2
[M+K]+ 486.15783 206.9
[M+H-H2O]+ 430.19193 196.3
[M+HCOO]- 492.19287 222.1
[M+CH3COO]- 506.20852 216.4
[M+Na-2H]- 468.16934 209.8
[M]+ 447.19412 206.5
[M]- 447.19522 206.5
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

patents stripe