CID 491223

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

Structural Information

Molecular Formula
C27H27N3O6
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC(=C(C=C4)O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H27N3O6/c31-23-9-6-16(13-24(23)32)12-21(27(34)35)29-26(33)17-7-8-22-20(14-17)28-25(18-10-11-36-15-18)30(22)19-4-2-1-3-5-19/h6-11,13-15,19,21,31-32H,1-5,12H2,(H,29,33)(H,34,35)/t21-/m0/s1
InChIKey
GWLVRHMEINJFHU-NRFANRHFSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(3,4-dihydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.18997 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.19725 210.9
[M+Na]+ 512.17919 213.5
[M-H]- 488.18269 219.5
[M+NH4]+ 507.22379 215.0
[M+K]+ 528.15313 210.1
[M+H-H2O]+ 472.18723 201.7
[M+HCOO]- 534.18817 223.1
[M+CH3COO]- 548.20382 217.0
[M+Na-2H]- 510.16464 206.5
[M]+ 489.18942 209.8
[M]- 489.19052 209.8
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.