CID 45359776

(9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3ah-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate

Structural Information

Molecular Formula
C20H22O6
SMILES
CC1=CC(=O)C2=C(C(C3C(C(C12)O)C(=C)C(=O)O3)OC(=O)C=C(C)C)C
InChI
InChI=1S/C20H22O6/c1-8(2)6-13(22)25-18-10(4)15-12(21)7-9(3)14(15)17(23)16-11(5)20(24)26-19(16)18/h6-7,14,16-19,23H,5H2,1-4H3
InChIKey
SNZHVLUQMJWWPN-UHFFFAOYSA-N
Compound name
(9-hydroxy-5,8-dimethyl-1-methylidene-2,6-dioxo-4,8a,9,9a-tetrahydro-3aH-azuleno[6,7-b]furan-4-yl) 3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

358.14163 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.148906 179.9
[M+Na]+ 381.130848 187.3
[M-H]- 357.134354 186.8
[M+NH4]+ 376.175453 196.3
[M+K]+ 397.104788 187.8
[M+H-H2O]+ 341.138890 178.1
[M+HCOO]- 403.139831 194.5
[M+CH3COO]- 417.155481 217.4
[M+Na-2H]- 379.116296 174.8
[M]+ 358.14108142 180.8
[M]- 358.14217858 180.8
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.