CID 7010613

N-((phenylmethoxy)carbonyl)-l-tyrosine methyl ester

Structural Information

Molecular Formula
C18H19NO5
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H19NO5/c1-23-17(21)16(11-13-7-9-15(20)10-8-13)19-18(22)24-12-14-5-3-2-4-6-14/h2-10,16,20H,11-12H2,1H3,(H,19,22)/t16-/m0/s1
InChIKey
SLLMDHBKALJDBW-INIZCTEOSA-N
Compound name
methyl (2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

154
Patents

329.1263 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13358 176.6
[M+Na]+ 352.11552 180.4
[M-H]- 328.11902 181.4
[M+NH4]+ 347.16012 188.7
[M+K]+ 368.08946 178.3
[M+H-H2O]+ 312.12356 168.0
[M+HCOO]- 374.12450 197.6
[M+CH3COO]- 388.14015 207.1
[M+Na-2H]- 350.10097 178.2
[M]+ 329.12575 178.4
[M]- 329.12685 178.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe