CID 3024872

Ns00093371

Structural Information

Molecular Formula

C₂₂H₄₄O₆S

SMILES

CCCCCCCCCC(CCCCCCCC(=O)OCC(C)C)OS(=O)(=O)O

InChI

InChI=1S/C22H44O6S/c1-4-5-6-7-8-10-13-16-21(28-29(24,25)26)17-14-11-9-12-15-18-22(23)27-19-20(2)3/h20-21H,4-19H2,1-3H3,(H,24,25,26)

InChIKey

QUJNURRKZHKEQH-UHFFFAOYSA-N

Compound name

2-methylpropyl 9-sulfooxyoctadecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 436.28586 Da
Monoisotopic Mass: 7.6
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]+	437.293136	211.5
[M+Na]+	459.275078	219.8
[M-H]-	435.278584	206.5
[M+NH4]+	454.319683	219.0
[M+K]+	475.249018	208.0
[M+H-H2O]+	419.283120	204.0
[M+HCOO]-	481.284061	222.6
[M+CH3COO]-	495.299711	227.1
[M+Na-2H]-	457.260526	205.4
[M]+	436.28531142	218.3
[M]-	436.28640858	218.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.