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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.25128 196.1
[M+Na]+ 401.23322 197.5
[M-H]- 377.23672 192.7
[M+NH4]+ 396.27782 207.7
[M+K]+ 417.20716 193.9
[M+H-H2O]+ 361.24126 189.2
[M+HCOO]- 423.24220 206.9
[M+CH3COO]- 437.25785 215.7
[M+Na-2H]- 399.21867 192.0
[M]+ 378.24345 205.7
[M]- 378.24455 205.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe