CID 491220

L-phenylalanine, 4-carboxy-n-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]-

Structural Information

Molecular Formula
C28H27N3O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)C(=O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C28H27N3O6/c32-26(30-23(28(35)36)14-17-6-8-18(9-7-17)27(33)34)19-10-11-24-22(15-19)29-25(20-12-13-37-16-20)31(24)21-4-2-1-3-5-21/h6-13,15-16,21,23H,1-5,14H2,(H,30,32)(H,33,34)(H,35,36)/t23-/m0/s1
InChIKey
YOIVFNWBEBDITN-QHCPKHFHSA-N
Compound name
4-[(2S)-2-carboxy-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.18997 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.19725 214.0
[M+Na]+ 524.17919 215.5
[M-H]- 500.18269 223.3
[M+NH4]+ 519.22379 217.7
[M+K]+ 540.15313 212.7
[M+H-H2O]+ 484.18723 204.4
[M+HCOO]- 546.18817 226.5
[M+CH3COO]- 560.20382 219.8
[M+Na-2H]- 522.16464 209.1
[M]+ 501.18942 213.1
[M]- 501.19052 213.1
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.