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 166.0
[M+Na]+ 346.05334 170.4
[M-H]- 322.05684 166.5
[M+NH4]+ 341.09794 177.4
[M+K]+ 362.02728 169.7
[M+H-H2O]+ 306.06138 159.2
[M+HCOO]- 368.06232 184.9
[M+CH3COO]- 382.07797 203.0
[M+Na-2H]- 344.03879 168.5
[M]+ 323.06357 169.1
[M]- 323.06467 169.1
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.