CID 85719

Octadecanoic acid, 9-(sulfooxy)-, 1-butyl ester

Structural Information

Molecular Formula
C22H44O6S
SMILES
CCCCCCCCCC(CCCCCCCC(=O)OCCCC)OS(=O)(=O)O
InChI
InChI=1S/C22H44O6S/c1-3-5-7-8-9-11-14-17-21(28-29(24,25)26)18-15-12-10-13-16-19-22(23)27-20-6-4-2/h21H,3-20H2,1-2H3,(H,24,25,26)
InChIKey
AVTJBWDHTDGIIG-UHFFFAOYSA-N
Compound name
butyl 9-sulfooxyoctadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

436.28586 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.293136 211.4
[M+Na]+ 459.275078 211.2
[M-H]- 435.278584 205.1
[M+NH4]+ 454.319683 217.5
[M+K]+ 475.249018 207.6
[M+H-H2O]+ 419.283120 203.7
[M+HCOO]- 481.284061 225.0
[M+CH3COO]- 495.299711 226.3
[M+Na-2H]- 457.260526 206.3
[M]+ 436.28531142 218.2
[M]- 436.28640858 218.2
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