CID 70866

1155-62-0

Structural Information

Molecular Formula
C13H15NO6
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C13H15NO6/c15-11(16)7-6-10(12(17)18)14-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1
InChIKey
PVFCXMDXBIEMQG-JTQLQIEISA-N
Compound name
(2S)-2-(phenylmethoxycarbonylamino)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

1641
Patents

281.08994 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09722 162.6
[M+Na]+ 304.07916 169.2
[M+NH4]+ 299.12376 166.0
[M+K]+ 320.05310 167.5
[M-H]- 280.08266 160.2
[M+Na-2H]- 302.06461 164.2
[M]+ 281.08939 162.1
[M]- 281.09049 162.1
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