CID 5288878

4-[5-(2-carboxy-1-formyl-ethylcarbamoyl)-pyridin-3-yl]-benzoic acid

Structural Information

Molecular Formula
C17H14N2O6
SMILES
C1=CC(=CC=C1C2=CC(=CN=C2)C(=O)N[C@@H](CC(=O)O)C=O)C(=O)O
InChI
InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKey
JNRAPROKLOUIRA-AWEZNQCLSA-N
Compound name
4-[5-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]pyridin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.08517 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.09245 175.1
[M+Na]+ 365.07439 179.6
[M-H]- 341.07789 177.7
[M+NH4]+ 360.11899 184.2
[M+K]+ 381.04833 177.0
[M+H-H2O]+ 325.08243 166.3
[M+HCOO]- 387.08337 193.1
[M+CH3COO]- 401.09902 209.1
[M+Na-2H]- 363.05984 175.4
[M]+ 342.08462 175.2
[M]- 342.08572 175.2
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

No patent data available for this compound.