CID 3066430

Brn 0328844

Structural Information

Molecular Formula
C14H13NO8
SMILES
C1=CC(=CC=C1C(=O)O)NC(=O)CC(CC=O)(C(=O)O)OC=O
InChI
InChI=1S/C14H13NO8/c16-6-5-14(13(21)22,23-8-17)7-11(18)15-10-3-1-9(2-4-10)12(19)20/h1-4,6,8H,5,7H2,(H,15,18)(H,19,20)(H,21,22)
InChIKey
OOVRYNHDVUOGIE-UHFFFAOYSA-N
Compound name
4-[(3-carboxy-3-formyloxy-5-oxopentanoyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.06412 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.07140 167.9
[M+Na]+ 346.05334 173.7
[M+NH4]+ 341.09794 169.3
[M+K]+ 362.02728 173.6
[M-H]- 322.05684 163.6
[M+Na-2H]- 344.03879 168.5
[M]+ 323.06357 166.7
[M]- 323.06467 166.7
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.