CID 77033

N-benzoyl-l-tyrosine ethyl ester

Structural Information

Molecular Formula
C18H19NO4
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C18H19NO4/c1-2-23-18(22)16(12-13-8-10-15(20)11-9-13)19-17(21)14-6-4-3-5-7-14/h3-11,16,20H,2,12H2,1H3,(H,19,21)/t16-/m0/s1
InChIKey
SRLROPAFMUDDRC-INIZCTEOSA-N
Compound name
ethyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

1203
Patents

313.1314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 173.7
[M+Na]+ 336.12062 177.6
[M-H]- 312.12412 178.5
[M+NH4]+ 331.16522 186.5
[M+K]+ 352.09456 174.8
[M+H-H2O]+ 296.12866 165.3
[M+HCOO]- 358.12960 194.5
[M+CH3COO]- 372.14525 205.6
[M+Na-2H]- 334.10607 175.3
[M]+ 313.13085 174.2
[M]- 313.13195 174.2
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