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

literature stripe

Patent stripe

patents stripe