CID 56936018

3-methyl-3-butenyl docosanoate

Structural Information

Molecular Formula
C27H52O2
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(=C)C
InChI
InChI=1S/C27H52O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(28)29-25-24-26(2)3/h2,4-25H2,1,3H3
InChIKey
WUWPRSKUZSQABB-UHFFFAOYSA-N
Compound name
3-methylbut-3-enyl docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

408.39673 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.404006 218.2
[M+Na]+ 431.385948 216.9
[M-H]- 407.389454 214.6
[M+NH4]+ 426.430553 219.2
[M+K]+ 447.359888 211.8
[M+H-H2O]+ 391.393990 209.9
[M+HCOO]- 453.394931 227.6
[M+CH3COO]- 467.410581 232.9
[M+Na-2H]- 429.371396 211.6
[M]+ 408.39618142 227.6
[M]- 408.39727858 227.6
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