CID 3043783

N-(2-hydroxybenzoyl)-l-aspartic acid

Structural Information

Molecular Formula
C11H11NO6
SMILES
C1=CC=C(C(=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)O
InChI
InChI=1S/C11H11NO6/c13-8-4-2-1-3-6(8)10(16)12-7(11(17)18)5-9(14)15/h1-4,7,13H,5H2,(H,12,16)(H,14,15)(H,17,18)/t7-/m0/s1
InChIKey
JMJWCANHASMNST-ZETCQYMHSA-N
Compound name
(2S)-2-[(2-hydroxybenzoyl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

5
Patents

253.05864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06592 152.6
[M+Na]+ 276.04786 157.1
[M-H]- 252.05136 152.0
[M+NH4]+ 271.09246 166.4
[M+K]+ 292.02180 155.9
[M+H-H2O]+ 236.05590 146.3
[M+HCOO]- 298.05684 170.8
[M+CH3COO]- 312.07249 189.5
[M+Na-2H]- 274.03331 153.0
[M]+ 253.05809 151.0
[M]- 253.05919 151.0
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

No patent data available for this compound.