CID 3809323

(6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3ah-azuleno[4,5-b]furan-4-yl) acetate

Structural Information

Molecular Formula
C17H22O5
SMILES
CC1=CCC2C1C3C(C(CC2(C)O)OC(=O)C)C(=C)C(=O)O3
InChI
InChI=1S/C17H22O5/c1-8-5-6-11-13(8)15-14(9(2)16(19)22-15)12(21-10(3)18)7-17(11,4)20/h5,11-15,20H,2,6-7H2,1,3-4H3
InChIKey
XMJROHDIQQOWTO-UHFFFAOYSA-N
Compound name
(6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.14673 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.15401 167.6
[M+Na]+ 329.13595 174.6
[M-H]- 305.13945 173.9
[M+NH4]+ 324.18055 187.5
[M+K]+ 345.10989 174.4
[M+H-H2O]+ 289.14399 165.6
[M+HCOO]- 351.14493 182.2
[M+CH3COO]- 365.16058 205.3
[M+Na-2H]- 327.12140 166.2
[M]+ 306.14618 166.2
[M]- 306.14728 166.2
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.