CID 514077

Chembl3248940

Structural Information

Molecular Formula

C₁₉H₂₉NO₅S

SMILES

CCC(=O)C(CCCCCCOC1=CC=C(C=C1)S(=O)(=O)N)C(=O)CC

InChI

InChI=1S/C19H29NO5S/c1-3-18(21)17(19(22)4-2)9-7-5-6-8-14-25-15-10-12-16(13-11-15)26(20,23)24/h10-13,17H,3-9,14H2,1-2H3,(H2,20,23,24)

InChIKey

JDDKLWIAXNZHSA-UHFFFAOYSA-N

Compound name

4-(8-oxo-7-propanoyldecoxy)benzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 383.17664 Da
Monoisotopic Mass: 3.3
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]+	384.18392	192.2
[M+Na]+	406.16586	195.0
[M-H]-	382.16936	193.7
[M+NH4]+	401.21046	203.2
[M+K]+	422.13980	191.6
[M+H-H2O]+	366.17390	184.3
[M+HCOO]-	428.17484	205.6
[M+CH3COO]-	442.19049	220.3
[M+Na-2H]-	404.15131	189.1
[M]+	383.17609	198.3
[M]-	383.17719	198.3

Literature stripe

literature stripe

Patent stripe

patents stripe