CID 109355

Sodium propyl 9(or 10)-sulfostearate

Structural Information

Molecular Formula
C21H42O5S
SMILES
CCCCCCCCCC(CCCCCCCC(=O)OCCC)S(=O)(=O)O
InChI
InChI=1S/C21H42O5S/c1-3-5-6-7-8-10-13-16-20(27(23,24)25)17-14-11-9-12-15-18-21(22)26-19-4-2/h20H,3-19H2,1-2H3,(H,23,24,25)
InChIKey
QBXNSSYWIGRYHB-UHFFFAOYSA-N
Compound name
1-oxo-1-propoxyoctadecane-9-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.2753 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.28258 204.7
[M+Na]+ 429.26452 205.2
[M-H]- 405.26802 200.9
[M+NH4]+ 424.30912 210.4
[M+K]+ 445.23846 201.2
[M+H-H2O]+ 389.27256 197.4
[M+HCOO]- 451.27350 218.9
[M+CH3COO]- 465.28915 221.5
[M+Na-2H]- 427.24997 199.7
[M]+ 406.27475 214.9
[M]- 406.27585 214.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.