CID 5273393

2-[4-[[5-acetamido-2-(4-hydroxyphenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-2,3-dihydrobenzimidazole-5-carboxylic acid

Structural Information

Molecular Formula
C35H35N3O5
SMILES
CC(=O)NC1=CC(=C(C=C1)C2=CC=C(C=C2)O)COC3=CC=C(C=C3)C4NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O
InChI
InChI=1S/C35H35N3O5/c1-22(39)36-27-12-17-31(23-7-13-29(40)14-8-23)26(19-27)21-43-30-15-9-24(10-16-30)34-37-32-20-25(35(41)42)11-18-33(32)38(34)28-5-3-2-4-6-28/h7-20,28,34,37,40H,2-6,21H2,1H3,(H,36,39)(H,41,42)
InChIKey
JWLBTTQWESQZJU-UHFFFAOYSA-N
Compound name
2-[4-[[5-acetamido-2-(4-hydroxyphenyl)phenyl]methoxy]phenyl]-1-cyclohexyl-2,3-dihydrobenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.2577 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.26498 236.2
[M+Na]+ 600.24692 236.3
[M-H]- 576.25042 244.9
[M+NH4]+ 595.29152 235.4
[M+K]+ 616.22086 229.4
[M+H-H2O]+ 560.25496 223.2
[M+HCOO]- 622.25590 244.2
[M+CH3COO]- 636.27155 238.8
[M+Na-2H]- 598.23237 230.1
[M]+ 577.25715 230.1
[M]- 577.25825 230.1
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

No patent data available for this compound.