CID 490744

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

Structural Information

Molecular Formula
C27H26N4O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=C(C=C4)O)[N+](=O)[O-])C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H26N4O7/c32-24-9-6-16(13-23(24)31(36)37)12-21(27(34)35)29-26(33)17-7-8-22-20(14-17)28-25(18-10-11-38-15-18)30(22)19-4-2-1-3-5-19/h6-11,13-15,19,21,32H,1-5,12H2,(H,29,33)(H,34,35)/t21-/m0/s1
InChIKey
BRIFGQQXMDSRCL-NRFANRHFSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-hydroxy-3-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.1802 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.18748 214.7
[M+Na]+ 541.16942 214.3
[M-H]- 517.17292 224.1
[M+NH4]+ 536.21402 216.6
[M+K]+ 557.14336 207.8
[M+H-H2O]+ 501.17746 208.9
[M+HCOO]- 563.17840 228.6
[M+CH3COO]- 577.19405 235.5
[M+Na-2H]- 539.15487 214.2
[M]+ 518.17965 211.7
[M]- 518.18075 211.7
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.