CID 2723942

N-carbobenzoxy-l-aspartic acid

Structural Information

Molecular Formula
C12H13NO6
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C12H13NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,14,15)(H,16,17)/t9-/m0/s1
InChIKey
XYXYXSKSTZAEJW-VIFPVBQESA-N
Compound name
(2S)-2-(phenylmethoxycarbonylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

2226
Patents

267.07428 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08156 157.4
[M+Na]+ 290.06350 161.2
[M-H]- 266.06700 157.8
[M+NH4]+ 285.10810 171.2
[M+K]+ 306.03744 160.5
[M+H-H2O]+ 250.07154 150.5
[M+HCOO]- 312.07248 176.9
[M+CH3COO]- 326.08813 192.7
[M+Na-2H]- 288.04895 158.6
[M]+ 267.07373 157.7
[M]- 267.07483 157.7
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