CID 71587256

Linoleyl sodium sulfate

Structural Information

Molecular Formula
C18H34O4S
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C18H34O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21/h6-7,9-10H,2-5,8,11-18H2,1H3,(H,19,20,21)/b7-6-,10-9-
InChIKey
LITCTRNCWQFGCO-HZJYTTRNSA-N
Compound name
[(9Z,12Z)-octadeca-9,12-dienyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

346.21777 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.22505 187.4
[M+Na]+ 369.20699 190.4
[M-H]- 345.21049 184.3
[M+NH4]+ 364.25159 200.6
[M+K]+ 385.18093 184.8
[M+H-H2O]+ 329.21503 180.8
[M+HCOO]- 391.21597 200.6
[M+CH3COO]- 405.23162 207.8
[M+Na-2H]- 367.19244 185.7
[M]+ 346.21722 195.6
[M]- 346.21832 195.6
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

patents stripe