CID 3033854

Butyl 18-sulfooxyoctadec-9-enoate

Structural Information

Molecular Formula
C22H42O6S
SMILES
CCCCOC(=O)CCCCCCCC=CCCCCCCCCOS(=O)(=O)O
InChI
InChI=1S/C22H42O6S/c1-2-3-20-27-22(23)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-28-29(24,25)26/h4-5H,2-3,6-21H2,1H3,(H,24,25,26)
InChIKey
DCFGGGCMICWSJX-UHFFFAOYSA-N
Compound name
butyl 18-sulfooxyoctadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

819
Patents

434.2702 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.27748 210.3
[M+Na]+ 457.25942 213.8
[M+NH4]+ 452.30402 217.7
[M+K]+ 473.23336 215.5
[M-H]- 433.26292 205.9
[M+Na-2H]- 455.24487 206.4
[M]+ 434.26965 209.0
[M]- 434.27075 209.0
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.