CID 172056

Potassium 9(or 10)-sulfostearate

Structural Information

Molecular Formula

C₁₈H₃₆O₅S

SMILES

CCCCCCCCCC(CCCCCCCC(=O)O)S(=O)(=O)O

InChI

InChI=1S/C18H36O5S/c1-2-3-4-5-6-8-11-14-17(24(21,22)23)15-12-9-7-10-13-16-18(19)20/h17H,2-16H2,1H3,(H,19,20)(H,21,22,23)

InChIKey

HGQPEPQKVAACHC-UHFFFAOYSA-N

Compound name

9-sulfooctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 51
Patents: 364.22833 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]+	365.235606	191.6
[M+Na]+	387.217548	192.8
[M-H]-	363.221054	186.9
[M+NH4]+	382.262153	202.9
[M+K]+	403.191488	188.6
[M+H-H2O]+	347.225590	185.0
[M+HCOO]-	409.226531	201.2
[M+CH3COO]-	423.242181	211.0
[M+Na-2H]-	385.202996	187.5
[M]+	364.22778142	198.9
[M]-	364.22887858	198.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe