CID 490859

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

Structural Information

Molecular Formula
C27H27N3O4
SMILES
CC(C1=CC=C(C=C1)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)C(=O)O
InChI
InChI=1S/C27H27N3O4/c1-17(27(32)33)18-7-10-21(11-8-18)28-26(31)19-9-12-24-23(15-19)29-25(20-13-14-34-16-20)30(24)22-5-3-2-4-6-22/h7-17,22H,2-6H2,1H3,(H,28,31)(H,32,33)
InChIKey
XFMVLDQDPCMXLC-UHFFFAOYSA-N
Compound name
2-[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.20016 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.20744 207.6
[M+Na]+ 480.18938 211.0
[M-H]- 456.19288 218.3
[M+NH4]+ 475.23398 214.4
[M+K]+ 496.16332 207.0
[M+H-H2O]+ 440.19742 197.6
[M+HCOO]- 502.19836 222.5
[M+CH3COO]- 516.21401 214.9
[M+Na-2H]- 478.17483 203.7
[M]+ 457.19961 206.6
[M]- 457.20071 206.6
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.