CID 102601412

65309-59-3

Structural Information

Molecular Formula
C20H38O6S
SMILES
CC(=O)OCCCCCCCCCCCCCCCC/C=C/OS(=O)(=O)O
InChI
InChI=1S/C20H38O6S/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/h17,19H,2-16,18H2,1H3,(H,22,23,24)/b19-17+
InChIKey
PSMAASQIIAAWAZ-HTXNQAPBSA-N
Compound name
[(E)-18-sulfooxyoctadec-17-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.23892 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24620 201.6
[M+Na]+ 429.22814 202.9
[M-H]- 405.23164 197.9
[M+NH4]+ 424.27274 206.8
[M+K]+ 445.20208 198.5
[M+H-H2O]+ 389.23618 194.2
[M+HCOO]- 451.23712 219.4
[M+CH3COO]- 465.25277 218.4
[M+Na-2H]- 427.21359 198.4
[M]+ 406.23837 212.7
[M]- 406.23947 212.7
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.