CID 103484

65151-75-9

Structural Information

Molecular Formula

C₁₈H₃₆O₆S

SMILES

CCCCCCCCC(CCCCCCCCC(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C18H36O6S/c1-2-3-4-5-8-11-14-17(24-25(21,22)23)15-12-9-6-7-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)

InChIKey

UTCQDHSSQWLJPP-UHFFFAOYSA-N

Compound name

10-sulfooxyoctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 380.22327 Da
Monoisotopic Mass: 5.9
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]+	381.23055	194.1
[M+Na]+	403.21249	195.1
[M-H]-	379.21599	189.3
[M+NH4]+	398.25709	198.7
[M+K]+	419.18643	191.5
[M+H-H2O]+	363.22053	187.3
[M+HCOO]-	425.22147	208.1
[M+CH3COO]-	439.23712	213.0
[M+Na-2H]-	401.19794	190.4
[M]+	380.22272	202.8
[M]-	380.22382	202.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe