CID 490726

2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-(4-isopropylphenyl)acetic acid

Structural Information

Molecular Formula
C29H31N3O4
SMILES
CC(C)C1=CC=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5
InChI
InChI=1S/C29H31N3O4/c1-18(2)19-8-10-20(11-9-19)26(29(34)35)31-28(33)21-12-13-25-24(16-21)30-27(22-14-15-36-17-22)32(25)23-6-4-3-5-7-23/h8-18,23,26H,3-7H2,1-2H3,(H,31,33)(H,34,35)
InChIKey
RGUKPZCXAMGQFK-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.23145 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.23873 216.0
[M+Na]+ 508.22067 218.0
[M-H]- 484.22417 226.3
[M+NH4]+ 503.26527 221.4
[M+K]+ 524.19461 214.3
[M+H-H2O]+ 468.22871 206.0
[M+HCOO]- 530.22965 229.1
[M+CH3COO]- 544.24530 222.3
[M+Na-2H]- 506.20612 210.1
[M]+ 485.23090 215.0
[M]- 485.23200 215.0
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.