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

literature stripe

Patent stripe

patents stripe