CID 54691722

Schembl6077402

Structural Information

Molecular Formula
C15H15FN2O6
SMILES
CN1CC(=C(C1=O)O)C(=O)N(CC2=CC=C(C=C2)F)OCC(=O)O
InChI
InChI=1S/C15H15FN2O6/c1-17-7-11(13(21)15(17)23)14(22)18(24-8-12(19)20)6-9-2-4-10(16)5-3-9/h2-5,21H,6-8H2,1H3,(H,19,20)
InChIKey
ZAUPAIXGLYEMAB-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methyl-(4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carbonyl)amino]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

338.0914 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09868 171.5
[M+Na]+ 361.08062 178.0
[M-H]- 337.08412 174.9
[M+NH4]+ 356.12522 184.2
[M+K]+ 377.05456 176.6
[M+H-H2O]+ 321.08866 163.0
[M+HCOO]- 383.08960 190.8
[M+CH3COO]- 397.10525 210.4
[M+Na-2H]- 359.06607 169.4
[M]+ 338.09085 173.3
[M]- 338.09195 173.3
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

patents stripe