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]+ 437.29314 211.4
[M+Na]+ 459.27508 211.2
[M-H]- 435.27858 205.1
[M+NH4]+ 454.31968 217.5
[M+K]+ 475.24902 207.6
[M+H-H2O]+ 419.28312 203.7
[M+HCOO]- 481.28406 225.0
[M+CH3COO]- 495.29971 226.3
[M+Na-2H]- 457.26053 206.3
[M]+ 436.28531 218.2
[M]- 436.28641 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