CID 49772645

2-[isopropyl-(4-methylcyclohexanecarbonyl)amino]-5-[(2-phenyl-3h-benzimidazol-5-yl)oxy]benzoic acid

Structural Information

Molecular Formula
C31H33N3O4
SMILES
CC1CCC(CC1)C(=O)N(C2=C(C=C(C=C2)OC3=CC4=C(C=C3)N=C(N4)C5=CC=CC=C5)C(=O)O)C(C)C
InChI
InChI=1S/C31H33N3O4/c1-19(2)34(30(35)22-11-9-20(3)10-12-22)28-16-14-23(17-25(28)31(36)37)38-24-13-15-26-27(18-24)33-29(32-26)21-7-5-4-6-8-21/h4-8,13-20,22H,9-12H2,1-3H3,(H,32,33)(H,36,37)
InChIKey
ZOGQQFYRMXUIRU-UHFFFAOYSA-N
Compound name
2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-5-[(2-phenyl-3H-benzimidazol-5-yl)oxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.2471 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.25438 223.2
[M+Na]+ 534.23632 224.9
[M-H]- 510.23982 232.1
[M+NH4]+ 529.28092 226.9
[M+K]+ 550.21026 219.8
[M+H-H2O]+ 494.24436 211.2
[M+HCOO]- 556.24530 235.3
[M+CH3COO]- 570.26095 228.3
[M+Na-2H]- 532.22177 218.2
[M]+ 511.24655 221.4
[M]- 511.24765 221.4
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.