CID 4805

N-(o-carboxybenzoyl)-dl-glutamic acid

Structural Information

Molecular Formula
C13H13NO7
SMILES
C1=CC=C(C(=C1)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C13H13NO7/c15-10(16)6-5-9(13(20)21)14-11(17)7-3-1-2-4-8(7)12(18)19/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)(H,20,21)
InChIKey
QIWKCQDJZPRXNS-UHFFFAOYSA-N
Compound name
2-[(2-carboxybenzoyl)amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

295.0692 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.07648 162.3
[M+Na]+ 318.05842 165.8
[M-H]- 294.06192 161.4
[M+NH4]+ 313.10302 174.1
[M+K]+ 334.03236 165.0
[M+H-H2O]+ 278.06646 155.6
[M+HCOO]- 340.06740 179.2
[M+CH3COO]- 354.08305 198.1
[M+Na-2H]- 316.04387 160.8
[M]+ 295.06865 161.6
[M]- 295.06975 161.6
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.