CID 15426

2373-23-1

Structural Information

Molecular Formula

C₂₀H₃₈O₇S

SMILES

CCCCCCCCOC(=O)CC(C(=O)OCCCCCCCC)S(=O)(=O)O

InChI

InChI=1S/C20H38O7S/c1-3-5-7-9-11-13-15-26-19(21)17-18(28(23,24)25)20(22)27-16-14-12-10-8-6-4-2/h18H,3-17H2,1-2H3,(H,23,24,25)

InChIKey

OXLXSOPFNVKUMU-UHFFFAOYSA-N

Compound name

1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 848
References: 40373
Patents: 422.23383 Da
Monoisotopic Mass: 5.7
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]+	423.24111	203.3
[M+Na]+	445.22305	216.7
[M+NH4]+	440.26765	215.6
[M+K]+	461.19699	211.2
[M-H]-	421.22655	205.1
[M+Na-2H]-	443.20850	199.0
[M]+	422.23328	210.9
[M]-	422.23438	210.9

Literature stripe

literature stripe

Patent stripe

patents stripe