CID 54691136

Chembl16084

Structural Information

Molecular Formula

SMILES

CCS(=O)(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C23H29NO5S/c1-2-30(27,28)24-17-9-7-8-16(14-17)20(15-12-13-15)21-22(25)18-10-5-3-4-6-11-19(18)29-23(21)26/h7-9,14-15,20,24-25H,2-6,10-13H2,1H3

InChIKey

NGAVDUHEDAGRSG-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]ethanesulfonamide

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 4
Patents: 431.17664 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	432.18392	163.6
[M+Na]+	454.16586	167.9
[M-H]-	430.16936	167.9
[M+NH4]+	449.21046	165.8
[M+K]+	470.13980	167.1
[M+H-H2O]+	414.17390	159.6
[M+HCOO]-	476.17484	168.9
[M+CH3COO]-	490.19049	241.5
[M+Na-2H]-	452.15131	163.4
[M]+	431.17609	165.3
[M]-	431.17719	165.3

Literature stripe

Patent stripe