CID 18317

Methyl 2-sulfostearate

Structural Information

Molecular Formula

C₁₉H₃₈O₅S

SMILES

CCCCCCCCCCCCCCCCC(C(=O)OC)S(=O)(=O)O

InChI

InChI=1S/C19H38O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19(20)24-2)25(21,22)23/h18H,3-17H2,1-2H3,(H,21,22,23)

InChIKey

NRCIPQBRBAFTIA-UHFFFAOYSA-N

Compound name

1-methoxy-1-oxooctadecane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 103
Patents: 378.244 Da
Monoisotopic Mass: 7.4
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]+	379.25128	195.7
[M+Na]+	401.23322	199.9
[M+NH4]+	396.27782	198.5
[M+K]+	417.20716	193.6
[M-H]-	377.23672	190.8
[M+Na-2H]-	399.21867	192.7
[M]+	378.24345	194.8
[M]-	378.24455	194.8

Literature stripe

literature stripe

Patent stripe

patents stripe