CID 6451074

(6ar,9r,9ar)-9-acetyl-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

Structural Information

Molecular Formula
C23H26O5
SMILES
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]3([C@@H](C2=CO1)[C@@H](C(=O)O3)C(=O)C)C
InChI
InChI=1S/C23H26O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(25)23(5)21(18(16)12-27-17)20(15(4)24)22(26)28-23/h7-13,20-21H,6H2,1-5H3/b8-7+,14-9+/t13-,20-,21-,23-/m0/s1
InChIKey
GAIVGINVGXHEIA-ZAAJWPAISA-N
Compound name
(6aR,9R,9aR)-9-acetyl-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

1
Patents

382.178 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.18528 191.0
[M+Na]+ 405.16722 198.0
[M-H]- 381.17072 197.0
[M+NH4]+ 400.21182 206.2
[M+K]+ 421.14116 195.6
[M+H-H2O]+ 365.17526 186.1
[M+HCOO]- 427.17620 203.6
[M+CH3COO]- 441.19185 223.5
[M+Na-2H]- 403.15267 189.1
[M]+ 382.17745 194.9
[M]- 382.17855 194.9
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.