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
5
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 209.9
[M+Na]+ 457.25942 210.4
[M-H]- 433.26292 202.3
[M+NH4]+ 452.30402 214.3
[M+K]+ 473.23336 205.6
[M+H-H2O]+ 417.26746 202.2
[M+HCOO]- 479.26840 226.2
[M+CH3COO]- 493.28405 224.2
[M+Na-2H]- 455.24487 205.9
[M]+ 434.26965 216.0
[M]- 434.27075 216.0
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.