CID 71454723

73535-46-3

Structural Information

Molecular Formula
C18H19NO4
SMILES
CC(=O)N[C@@H](CC1=CC=C(C=C1)OCC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C18H19NO4/c1-13(20)19-17(18(21)22)11-14-7-9-16(10-8-14)23-12-15-5-3-2-4-6-15/h2-10,17H,11-12H2,1H3,(H,19,20)(H,21,22)/t17-/m0/s1
InChIKey
VCXXRMRBSJAWIA-KRWDZBQOSA-N
Compound name
(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

313.1314 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.13868 173.5
[M+Na]+ 336.12062 177.2
[M-H]- 312.12412 178.2
[M+NH4]+ 331.16522 186.1
[M+K]+ 352.09456 174.4
[M+H-H2O]+ 296.12866 165.0
[M+HCOO]- 358.12960 194.2
[M+CH3COO]- 372.14525 206.2
[M+Na-2H]- 334.10607 175.0
[M]+ 313.13085 174.0
[M]- 313.13195 174.0
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