CID 54057979

Schembl1264406

Structural Information

Molecular Formula

C₂₀H₃₈O₄S

SMILES

CCCCCCCCCCCCCCOC(=O)CCSCCC(=O)O

InChI

InChI=1S/C20H38O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-20(23)15-18-25-17-14-19(21)22/h2-18H2,1H3,(H,21,22)

InChIKey

LXPSYLSFEIGSMD-UHFFFAOYSA-N

Compound name

3-(3-oxo-3-tetradecoxypropyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 525
Patents: 374.24908 Da
Monoisotopic Mass: 6.9
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]+	375.256356	197.6
[M+Na]+	397.238298	198.1
[M-H]-	373.241804	193.8
[M+NH4]+	392.282903	209.3
[M+K]+	413.212238	193.9
[M+H-H2O]+	357.246340	190.0
[M+HCOO]-	419.247281	209.2
[M+CH3COO]-	433.262931	216.9
[M+Na-2H]-	395.223746	191.8
[M]+	374.24853142	207.3
[M]-	374.24962858	207.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe