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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe