CID 131752229

8-acetylegelolide

Structural Information

Molecular Formula
C16H20O6
SMILES
CC1C2C(CC(C3=COC(=C3C2OC1=O)C)(C)O)OC(=O)C
InChI
InChI=1S/C16H20O6/c1-7-12-11(21-9(3)17)5-16(4,19)10-6-20-8(2)13(10)14(12)22-15(7)18/h6-7,11-12,14,19H,5H2,1-4H3
InChIKey
KOUVNGDGNNAPQW-UHFFFAOYSA-N
Compound name
(9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,6]trideca-1(13),10-dien-7-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

308.12598 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13326 165.2
[M+Na]+ 331.11520 173.1
[M-H]- 307.11870 172.6
[M+NH4]+ 326.15980 183.8
[M+K]+ 347.08914 175.2
[M+H-H2O]+ 291.12324 163.4
[M+HCOO]- 353.12418 180.6
[M+CH3COO]- 367.13983 205.2
[M+Na-2H]- 329.10065 166.0
[M]+ 308.12543 167.5
[M]- 308.12653 167.5
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.