CID 49772646

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

Structural Information

Molecular Formula
C32H35N3O5
SMILES
CC1CCC(CC1)C(=O)N(C2=C(C=C(C=C2)OC3=CC4=C(C=C3)N=C(N4)C5=CC=C(C=C5)OC)C(=O)O)C(C)C
InChI
InChI=1S/C32H35N3O5/c1-19(2)35(31(36)22-7-5-20(3)6-8-22)29-16-14-24(17-26(29)32(37)38)40-25-13-15-27-28(18-25)34-30(33-27)21-9-11-23(39-4)12-10-21/h9-20,22H,5-8H2,1-4H3,(H,33,34)(H,37,38)
InChIKey
ZOFJAJDUKVDAOD-UHFFFAOYSA-N
Compound name
5-[[2-(4-methoxyphenyl)-3H-benzimidazol-5-yl]oxy]-2-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.2577 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.26498 230.3
[M+Na]+ 564.24692 232.0
[M-H]- 540.25042 239.3
[M+NH4]+ 559.29152 232.8
[M+K]+ 580.22086 227.8
[M+H-H2O]+ 524.25496 218.2
[M+HCOO]- 586.25590 242.1
[M+CH3COO]- 600.27155 252.8
[M+Na-2H]- 562.23237 224.4
[M]+ 541.25715 230.6
[M]- 541.25825 230.6
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.