CID 15956742

Chembl204620

Structural Information

Molecular Formula
C28H28N2O3
SMILES
C1CCCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C28H28N2O3/c31-28(32)22-14-17-26-25(18-22)29-27(30(26)23-10-6-1-2-7-11-23)21-12-15-24(16-13-21)33-19-20-8-4-3-5-9-20/h3-5,8-9,12-18,23H,1-2,6-7,10-11,19H2,(H,31,32)
InChIKey
PDWJODSDNBTHDY-UHFFFAOYSA-N
Compound name
1-cycloheptyl-2-(4-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

440.21 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21728 210.7
[M+Na]+ 463.19922 214.8
[M-H]- 439.20272 220.7
[M+NH4]+ 458.24382 217.7
[M+K]+ 479.17316 212.0
[M+H-H2O]+ 423.20726 200.0
[M+HCOO]- 485.20820 225.4
[M+CH3COO]- 499.22385 217.5
[M+Na-2H]- 461.18467 208.9
[M]+ 440.20945 206.3
[M]- 440.21055 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe