CID 490743

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

Structural Information

Molecular Formula
C27H26N4O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H26N4O6/c32-26(29-23(27(33)34)14-17-6-9-21(10-7-17)31(35)36)18-8-11-24-22(15-18)28-25(19-12-13-37-16-19)30(24)20-4-2-1-3-5-20/h6-13,15-16,20,23H,1-5,14H2,(H,29,32)(H,33,34)/t23-/m0/s1
InChIKey
QJQZUBBAEBEJDV-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.18524 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.19252 213.1
[M+Na]+ 525.17446 212.8
[M-H]- 501.17796 223.4
[M+NH4]+ 520.21906 216.2
[M+K]+ 541.14840 205.9
[M+H-H2O]+ 485.18250 206.9
[M+HCOO]- 547.18344 228.4
[M+CH3COO]- 561.19909 234.0
[M+Na-2H]- 523.15991 212.9
[M]+ 502.18469 210.0
[M]- 502.18579 210.0
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.