CID 54679928

Mls000714262

Structural Information

Molecular Formula
C21H23N3O5S
SMILES
CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NC3=CC=CC=C3S(=O)(=O)N)O
InChI
InChI=1S/C21H23N3O5S/c1-2-3-8-13-24-16-11-6-4-9-14(16)19(25)18(21(24)27)20(26)23-15-10-5-7-12-17(15)30(22,28)29/h4-7,9-12,25H,2-3,8,13H2,1H3,(H,23,26)(H2,22,28,29)
InChIKey
BDBVEOYSSZFSPG-UHFFFAOYSA-N
Compound name
4-hydroxy-2-oxo-1-pentyl-N-(2-sulfamoylphenyl)quinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

4
Patents

429.13583 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.14311 199.7
[M+Na]+ 452.12505 206.6
[M-H]- 428.12855 204.1
[M+NH4]+ 447.16965 207.9
[M+K]+ 468.09899 200.7
[M+H-H2O]+ 412.13309 190.7
[M+HCOO]- 474.13403 213.6
[M+CH3COO]- 488.14968 229.1
[M+Na-2H]- 450.11050 202.1
[M]+ 429.13528 203.4
[M]- 429.13638 203.4
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.