CID 6476711

(2e)-2-[[3-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]phenyl]methylene]butanoic acid

Structural Information

Molecular Formula
C29H29N3O4
SMILES
CC/C(=C\C1=CC(=CC=C1)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)/C(=O)O
InChI
InChI=1S/C29H29N3O4/c1-2-20(29(34)35)15-19-7-6-8-23(16-19)30-28(33)21-11-12-26-25(17-21)31-27(22-13-14-36-18-22)32(26)24-9-4-3-5-10-24/h6-8,11-18,24H,2-5,9-10H2,1H3,(H,30,33)(H,34,35)/b20-15+
InChIKey
IOCHMMJJEVBRTI-HMMYKYKNSA-N
Compound name
(2E)-2-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]phenyl]methylidene]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.21582 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.22310 216.1
[M+Na]+ 506.20504 218.9
[M-H]- 482.20854 226.4
[M+NH4]+ 501.24964 221.7
[M+K]+ 522.17898 214.0
[M+H-H2O]+ 466.21308 205.8
[M+HCOO]- 528.21402 230.4
[M+CH3COO]- 542.22967 222.6
[M+Na-2H]- 504.19049 211.1
[M]+ 483.21527 214.9
[M]- 483.21637 214.9
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.