CID 54687812

Methyl 2-(1-butyl-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamido)benzoate

Structural Information

Molecular Formula
C22H22N2O5
SMILES
CCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3C(=O)OC)O
InChI
InChI=1S/C22H22N2O5/c1-3-4-13-24-17-12-8-6-10-15(17)19(25)18(21(24)27)20(26)23-16-11-7-5-9-14(16)22(28)29-2/h5-12,25H,3-4,13H2,1-2H3,(H,23,26)
InChIKey
IRXFIVKKCXXRMI-UHFFFAOYSA-N
Compound name
methyl 2-[(1-butyl-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.15286 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16014 193.2
[M+Na]+ 417.14208 200.3
[M-H]- 393.14558 198.4
[M+NH4]+ 412.18668 203.0
[M+K]+ 433.11602 196.0
[M+H-H2O]+ 377.15012 183.5
[M+HCOO]- 439.15106 212.0
[M+CH3COO]- 453.16671 223.9
[M+Na-2H]- 415.12753 194.6
[M]+ 394.15231 197.2
[M]- 394.15341 197.2
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.