CID 1514127

26787-76-8

Structural Information

Molecular Formula
C16H15NO5
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](C2=CC=C(C=C2)O)C(=O)O
InChI
InChI=1S/C16H15NO5/c18-13-8-6-12(7-9-13)14(15(19)20)17-16(21)22-10-11-4-2-1-3-5-11/h1-9,14,18H,10H2,(H,17,21)(H,19,20)/t14-/m0/s1
InChIKey
CGDQNVNWDDEJPY-AWEZNQCLSA-N
Compound name
(2S)-2-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

301.09503 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.10231 167.3
[M+Na]+ 324.08425 171.4
[M-H]- 300.08775 171.0
[M+NH4]+ 319.12885 179.7
[M+K]+ 340.05819 168.9
[M+H-H2O]+ 284.09229 159.3
[M+HCOO]- 346.09323 187.4
[M+CH3COO]- 360.10888 199.6
[M+Na-2H]- 322.06970 169.6
[M]+ 301.09448 166.7
[M]- 301.09558 166.7
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