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

2
Patents

408.39673 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.40401 218.2
[M+Na]+ 431.38595 216.9
[M-H]- 407.38945 214.6
[M+NH4]+ 426.43055 219.2
[M+K]+ 447.35989 211.8
[M+H-H2O]+ 391.39399 209.9
[M+HCOO]- 453.39493 227.6
[M+CH3COO]- 467.41058 232.9
[M+Na-2H]- 429.37140 211.6
[M]+ 408.39618 227.6
[M]- 408.39728 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.