CID 11339

Docusate

Structural Information

Molecular Formula

C₂₀H₃₈O₇S

SMILES

CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O

InChI

InChI=1S/C20H38O7S/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2/h16-18H,5-15H2,1-4H3,(H,23,24,25)

InChIKey

HNSDLXPSAYFUHK-UHFFFAOYSA-N

Compound name

1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 912
References: 166016
Patents: 422.23383 Da
Monoisotopic Mass: 5.1
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	208.7
[M+Na]+	445.22305	214.6
[M-H]-	421.22655	205.1
[M+NH4]+	440.26765	216.8
[M+K]+	461.19699	202.0
[M+H-H2O]+	405.23109	196.5
[M+HCOO]-	467.23203	213.0
[M+CH3COO]-	481.24768	223.6
[M+Na-2H]-	443.20850	196.5
[M]+	422.23328	212.0
[M]-	422.23438	212.0

Literature stripe

literature stripe

Patent stripe

patents stripe