CID 14770714

115329-02-7

Structural Information

Molecular Formula
C17H17NO5
SMILES
C1=CC=C(C=C1)COC(=O)NC(CC2=CC(=CC=C2)O)C(=O)O
InChI
InChI=1S/C17H17NO5/c19-14-8-4-7-13(9-14)10-15(16(20)21)18-17(22)23-11-12-5-2-1-3-6-12/h1-9,15,19H,10-11H2,(H,18,22)(H,20,21)
InChIKey
ZXWXVBROZXNXBC-UHFFFAOYSA-N
Compound name
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

315.1107 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11798 171.9
[M+Na]+ 338.09992 175.5
[M-H]- 314.10342 175.4
[M+NH4]+ 333.14452 183.7
[M+K]+ 354.07386 172.8
[M+H-H2O]+ 298.10796 163.6
[M+HCOO]- 360.10890 191.6
[M+CH3COO]- 374.12455 202.5
[M+Na-2H]- 336.08537 173.6
[M]+ 315.11015 171.6
[M]- 315.11125 171.6
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