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

1
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

patents stripe