CID 22245495

(sulfooxy)stearic acid sodium salt

Structural Information

Molecular Formula

C₁₈H₃₆O₆S

SMILES

C(CCCCCCCCC(=O)O)CCCCCCCCOS(=O)(=O)O

InChI

InChI=1S/C18H36O6S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24-25(21,22)23/h1-17H2,(H,19,20)(H,21,22,23)

InChIKey

QVLUVLOEJILSSD-UHFFFAOYSA-N

Compound name

18-sulfooxyoctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 380.22327 Da
Monoisotopic Mass: 6.2
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]+	381.230546	193.8
[M+Na]+	403.212488	195.0
[M-H]-	379.215994	188.9
[M+NH4]+	398.257093	197.1
[M+K]+	419.186428	190.8
[M+H-H2O]+	363.220530	186.8
[M+HCOO]-	425.221471	204.6
[M+CH3COO]-	439.237121	212.2
[M+Na-2H]-	401.197936	191.1
[M]+	380.22272142	203.1
[M]-	380.22381858	203.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe