CID 45360076

Avocadene 4-acetate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
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

patents stripe