CID 109447

68516-72-3

Structural Information

Molecular Formula

C₂₂H₄₄O₆S

SMILES

CCCCCCCCC(C(CCCCCCCC(=O)OCCCC)S(=O)(=O)O)O

InChI

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

InChIKey

CGNTVRVCFJLMLU-UHFFFAOYSA-N

Compound name

1-butoxy-10-hydroxy-1-oxooctadecane-9-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 436.28586 Da
Monoisotopic Mass: 6.3
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]+	437.293136	211.4
[M+Na]+	459.275078	217.5
[M-H]-	435.278584	204.8
[M+NH4]+	454.319683	215.5
[M+K]+	475.249018	206.6
[M+H-H2O]+	419.283120	204.1
[M+HCOO]-	481.284061	219.6
[M+CH3COO]-	495.299711	224.7
[M+Na-2H]-	457.260526	204.8
[M]+	436.28531142	215.7
[M]-	436.28640858	215.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.