CID 106336

Schembl16778332

Structural Information

Molecular Formula

C₁₈H₃₆O₅S

SMILES

C(CCCCCCCCC(=O)O)CCCCCCCCS(=O)(=O)O

InChI

InChI=1S/C18H36O5S/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24(21,22)23/h1-17H2,(H,19,20)(H,21,22,23)

InChIKey

SHSZDDUSTMLRBZ-UHFFFAOYSA-N

Compound name

18-sulfooctadecanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 35
Patents: 364.22833 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]+	365.235606	191.4
[M+Na]+	387.217548	192.8
[M-H]-	363.221054	186.5
[M+NH4]+	382.262153	202.7
[M+K]+	403.191488	188.1
[M+H-H2O]+	347.225590	184.6
[M+HCOO]-	409.226531	202.0
[M+CH3COO]-	423.242181	210.2
[M+Na-2H]-	385.202996	188.4
[M]+	364.22778142	199.3
[M]-	364.22887858	199.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe