CID 71439367

Sodium acetoxyoctadecyl sulphate

Structural Information

Molecular Formula
C20H40O6S
SMILES
CC(=O)OCCCCCCCCCCCCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C20H40O6S/c1-20(21)25-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-26-27(22,23)24/h2-19H2,1H3,(H,22,23,24)
InChIKey
NQRKVECKXBFVCR-UHFFFAOYSA-N
Compound name
18-sulfooxyoctadecyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.25455 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.26183 202.6
[M+Na]+ 431.24377 206.5
[M+NH4]+ 426.28837 213.3
[M+K]+ 447.21771 199.7
[M-H]- 407.24727 197.4
[M+Na-2H]- 429.22922 199.3
[M]+ 408.25400 201.5
[M]- 408.25510 201.5
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.