CID 56936015

3-methyl-3-butenyl hexadecanoate

Structural Information

Molecular Formula
C21H40O2
SMILES
CCCCCCCCCCCCCCCC(=O)OCCC(=C)C
InChI
InChI=1S/C21H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)23-19-18-20(2)3/h2,4-19H2,1,3H3
InChIKey
ZYMJMSWGXGHNKM-UHFFFAOYSA-N
Compound name
3-methylbut-3-enyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

324.30283 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.31011 191.6
[M+Na]+ 347.29205 192.8
[M-H]- 323.29555 189.3
[M+NH4]+ 342.33665 205.9
[M+K]+ 363.26599 189.3
[M+H-H2O]+ 307.30009 184.5
[M+HCOO]- 369.30103 209.3
[M+CH3COO]- 383.31668 215.3
[M+Na-2H]- 345.27750 188.2
[M]+ 324.30228 198.7
[M]- 324.30338 198.7
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

patents stripe