CID 56936017

3-methyl-3-butenyl eicosanoate

Structural Information

Molecular Formula
C25H48O2
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OCCC(=C)C
InChI
InChI=1S/C25H48O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(26)27-23-22-24(2)3/h2,4-23H2,1,3H3
InChIKey
ULQVEIDMPFGYCJ-UHFFFAOYSA-N
Compound name
3-methylbut-3-enyl icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.36542 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.37270 209.4
[M+Na]+ 403.35464 209.0
[M-H]- 379.35814 206.3
[M+NH4]+ 398.39924 221.4
[M+K]+ 419.32858 204.4
[M+H-H2O]+ 363.36268 201.5
[M+HCOO]- 425.36362 225.8
[M+CH3COO]- 439.37927 227.1
[M+Na-2H]- 401.34009 203.9
[M]+ 380.36487 218.1
[M]- 380.36597 218.1
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.