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

2
Patents

389.16272 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.169996 194.1
[M+Na]+ 412.151938 196.2
[M-H]- 388.155444 201.2
[M+NH4]+ 407.196543 202.8
[M+K]+ 428.125878 191.8
[M+H-H2O]+ 372.159980 183.7
[M+HCOO]- 434.160921 213.9
[M+CH3COO]- 448.176571 220.2
[M+Na-2H]- 410.137386 195.1
[M]+ 389.16217142 193.9
[M]- 389.16326858 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

patents stripe