CID 491256

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

Structural Information

Molecular Formula
C27H28N3O8P
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)OP(=O)(O)O)C(=O)O)N=C2C5=COC=C5
InChI
InChI=1S/C27H28N3O8P/c31-26(29-23(27(32)33)14-17-6-9-21(10-7-17)38-39(34,35)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,29,31)(H,32,33)(H2,34,35,36)/t23-/m0/s1
InChIKey
BENZFTDZICOLRA-QHCPKHFHSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(4-phosphonooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.1614 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.16868 219.0
[M+Na]+ 576.15062 218.5
[M-H]- 552.15412 225.9
[M+NH4]+ 571.19522 220.0
[M+K]+ 592.12456 218.3
[M+H-H2O]+ 536.15866 207.5
[M+HCOO]- 598.15960 234.4
[M+CH3COO]- 612.17525 244.8
[M+Na-2H]- 574.13607 214.2
[M]+ 553.16085 218.5
[M]- 553.16195 218.5
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.