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

7
Patents

301.09503 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.102306 167.3
[M+Na]+ 324.084248 171.4
[M-H]- 300.087754 171.0
[M+NH4]+ 319.128853 179.7
[M+K]+ 340.058188 168.9
[M+H-H2O]+ 284.092290 159.3
[M+HCOO]- 346.093231 187.4
[M+CH3COO]- 360.108881 199.6
[M+Na-2H]- 322.069696 169.6
[M]+ 301.09448142 166.7
[M]- 301.09557858 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