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

2
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

literature stripe

Patent stripe

patents stripe