CID 47598

Pp-o-benzyl-l-tyrosine sodium

Structural Information

Molecular Formula
C25H25NO4
SMILES
C1=CC=C(C=C1)CCC(=O)N[C@@H](CC2=CC=C(C=C2)OCC3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C25H25NO4/c27-24(16-13-19-7-3-1-4-8-19)26-23(25(28)29)17-20-11-14-22(15-12-20)30-18-21-9-5-2-6-10-21/h1-12,14-15,23H,13,16-18H2,(H,26,27)(H,28,29)/t23-/m0/s1
InChIKey
GXYMYIJORPFJLP-QHCPKHFHSA-N
Compound name
(2S)-3-(4-phenylmethoxyphenyl)-2-(3-phenylpropanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.17834 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.18562 198.6
[M+Na]+ 426.16756 200.2
[M-H]- 402.17106 205.4
[M+NH4]+ 421.21216 206.7
[M+K]+ 442.14150 195.6
[M+H-H2O]+ 386.17560 188.0
[M+HCOO]- 448.17654 218.0
[M+CH3COO]- 462.19219 223.1
[M+Na-2H]- 424.15301 199.0
[M]+ 403.17779 198.6
[M]- 403.17889 198.6
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