CID 490860

2-furancarboxylic acid, 5-[4-[[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino]phenyl]-

Structural Information

Molecular Formula
C29H25N3O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CC=C(O5)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C29H25N3O5/c33-28(30-21-9-6-18(7-10-21)25-12-13-26(37-25)29(34)35)19-8-11-24-23(16-19)31-27(20-14-15-36-17-20)32(24)22-4-2-1-3-5-22/h6-17,22H,1-5H2,(H,30,33)(H,34,35)
InChIKey
LRNKWNVMEPXNJH-UHFFFAOYSA-N
Compound name
5-[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]phenyl]furan-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.1794 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.18668 210.9
[M+Na]+ 518.16862 216.4
[M-H]- 494.17212 226.8
[M+NH4]+ 513.21322 216.6
[M+K]+ 534.14256 213.6
[M+H-H2O]+ 478.17666 202.5
[M+HCOO]- 540.17760 228.7
[M+CH3COO]- 554.19325 219.5
[M+Na-2H]- 516.15407 206.7
[M]+ 495.17885 213.5
[M]- 495.17995 213.5
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.