CID 56936016

3-methyl-3-butenyl octadecanoate

Structural Information

Molecular Formula
C23H44O2
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCCC(=C)C
InChI
InChI=1S/C23H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(24)25-21-20-22(2)3/h2,4-21H2,1,3H3
InChIKey
AJYXKHNQPPDXKA-UHFFFAOYSA-N
Compound name
3-methylbut-3-enyl octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.33414 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.34142 200.6
[M+Na]+ 375.32336 200.9
[M-H]- 351.32686 197.8
[M+NH4]+ 370.36796 213.7
[M+K]+ 391.29730 196.9
[M+H-H2O]+ 335.33140 193.1
[M+HCOO]- 397.33234 217.6
[M+CH3COO]- 411.34799 221.2
[M+Na-2H]- 373.30881 196.1
[M]+ 352.33359 208.4
[M]- 352.33469 208.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.