CID 4055155

2-benzoylamino-3-(4-hydroxy-3-methoxy-phenyl)-propionic acid

Structural Information

Molecular Formula
C17H17NO5
SMILES
COC1=C(C=CC(=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C17H17NO5/c1-23-15-10-11(7-8-14(15)19)9-13(17(21)22)18-16(20)12-5-3-2-4-6-12/h2-8,10,13,19H,9H2,1H3,(H,18,20)(H,21,22)
InChIKey
ODTCNJWUFHCFJB-UHFFFAOYSA-N
Compound name
2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

315.1107 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11798 171.4
[M+Na]+ 338.09992 176.0
[M-H]- 314.10342 175.3
[M+NH4]+ 333.14452 183.5
[M+K]+ 354.07386 173.4
[M+H-H2O]+ 298.10796 163.4
[M+HCOO]- 360.10890 191.2
[M+CH3COO]- 374.12455 204.5
[M+Na-2H]- 336.08537 172.5
[M]+ 315.11015 171.7
[M]- 315.11125 171.7
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