CID 45360032

Avocadene 2-acetate

Structural Information

Molecular Formula
C19H36O4
SMILES
CC(=O)OC(CC(CCCCCCCCCCCC=C)O)CO
InChI
InChI=1S/C19H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(22)15-19(16-20)23-17(2)21/h3,18-20,22H,1,4-16H2,2H3
InChIKey
LUIGTZGBXWZJAX-UHFFFAOYSA-N
Compound name
1,4-dihydroxyheptadec-16-en-2-yl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

328.26135 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.26863 189.3
[M+Na]+ 351.25057 190.1
[M-H]- 327.25407 184.5
[M+NH4]+ 346.29517 201.8
[M+K]+ 367.22451 186.9
[M+H-H2O]+ 311.25861 182.7
[M+HCOO]- 373.25955 204.2
[M+CH3COO]- 387.27520 208.9
[M+Na-2H]- 349.23602 184.8
[M]+ 328.26080 194.0
[M]- 328.26190 194.0
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

No patent data available for this compound.