PubChemLite - (3ar,4s,9ar)-4-(3,4-dimethoxy-5-methyl-phenyl)-5,6,7-trimethoxy-3a,4,9,9a-tetrahydro-1h-benzo[f]isobenzofuran-3-one (C24H28O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](CC4=CC(=C(C(=C24)OC)OC)OC)COC3=O

InChI

InChI=1S/C24H28O7/c1-12-7-13(9-16(26-2)21(12)28-4)18-19-14(8-15-11-31-24(25)20(15)18)10-17(27-3)22(29-5)23(19)30-6/h7,9-10,15,18,20H,8,11H2,1-6H3/t15-,18-,20-/m0/s1

InChIKey

CNCLYNBDKZEXTM-QSFXBCCZSA-N

Compound name

(3aR,4S,9aR)-4-(3,4-dimethoxy-5-methylphenyl)-5,6,7-trimethoxy-3a,4,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-3-one

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]+	429.19078	201.1
[M+Na]+	451.17272	209.8
[M-H]-	427.17622	210.8
[M+NH4]+	446.21732	214.2
[M+K]+	467.14666	208.7
[M+H-H2O]+	411.18076	193.4
[M+HCOO]-	473.18170	217.8
[M+CH3COO]-	487.19735	233.7
[M+Na-2H]-	449.15817	199.5
[M]+	428.18295	210.9
[M]-	428.18405	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.19078

201.1

[M+Na]+

451.17272

209.8

[M-H]-

427.17622

210.8

[M+NH4]+

446.21732

214.2

[M+K]+

467.14666

208.7

[M+H-H2O]+

411.18076

193.4

[M+HCOO]-

473.18170

217.8

[M+CH3COO]-

487.19735

233.7

[M+Na-2H]-

449.15817

199.5

[M]+

428.18295

210.9

[M]-

428.18405

210.9

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

(3ar,4s,9ar)-4-(3,4-dimethoxy-5-methyl-phenyl)-5,6,7-trimethoxy-3a,4,9,9a-tetrahydro-1h-benzo[f]isobenzofuran-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe