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]+ 353.341416 200.6
[M+Na]+ 375.323358 200.9
[M-H]- 351.326864 197.8
[M+NH4]+ 370.367963 213.7
[M+K]+ 391.297298 196.9
[M+H-H2O]+ 335.331400 193.1
[M+HCOO]- 397.332341 217.6
[M+CH3COO]- 411.347991 221.2
[M+Na-2H]- 373.308806 196.1
[M]+ 352.33359142 208.4
[M]- 352.33468858 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.