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

literature stripe

Patent stripe

patents stripe