CID 491216

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

Structural Information

Molecular Formula
C29H31N3O6
SMILES
COC1=C(C=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)OC
InChI
InChI=1S/C29H31N3O6/c1-36-25-11-8-18(15-26(25)37-2)14-23(29(34)35)31-28(33)19-9-10-24-22(16-19)30-27(20-12-13-38-17-20)32(24)21-6-4-3-5-7-21/h8-13,15-17,21,23H,3-7,14H2,1-2H3,(H,31,33)(H,34,35)/t23-/m0/s1
InChIKey
DFORHNABRNKABA-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.2213 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.22858 220.7
[M+Na]+ 540.21052 223.1
[M-H]- 516.21402 231.3
[M+NH4]+ 535.25512 224.9
[M+K]+ 556.18446 220.8
[M+H-H2O]+ 500.21856 210.4
[M+HCOO]- 562.21950 235.0
[M+CH3COO]- 576.23515 244.3
[M+Na-2H]- 538.19597 215.7
[M]+ 517.22075 223.3
[M]- 517.22185 223.3
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.