CID 47586

Pa-o-benzyl-l-tyrosine sodium

Structural Information

Molecular Formula
C24H23NO4
SMILES
C1=CC=C(C=C1)CC(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C24H23NO4/c26-23(16-18-7-3-1-4-8-18)25-22(24(27)28)15-19-11-13-21(14-12-19)29-17-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,25,26)(H,27,28)/t22-/m0/s1
InChIKey
WDGLMKPLHMJAIZ-QFIPXVFZSA-N
Compound name
(2S)-2-[(2-phenylacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.16272 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.17000 194.1
[M+Na]+ 412.15194 196.2
[M-H]- 388.15544 201.2
[M+NH4]+ 407.19654 202.8
[M+K]+ 428.12588 191.8
[M+H-H2O]+ 372.15998 183.7
[M+HCOO]- 434.16092 213.9
[M+CH3COO]- 448.17657 220.2
[M+Na-2H]- 410.13739 195.1
[M]+ 389.16217 193.9
[M]- 389.16327 193.9
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.