PubChemLite - (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 (C23H26O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

(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

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe