PubChemLite - (5s,5ar,8ar)-5-(3,4-dimethoxy-5-methyl-phenyl)-4-methoxy-5a,8,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-6-one (C23H24O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)OC)[C@@H]2[C@@H]3[C@@H](CC4=CC5=C(C(=C24)OC)OCO5)COC3=O

InChI

InChI=1S/C23H24O7/c1-11-5-12(7-15(25-2)20(11)26-3)17-18-13(6-14-9-28-23(24)19(14)17)8-16-21(22(18)27-4)30-10-29-16/h5,7-8,14,17,19H,6,9-10H2,1-4H3/t14-,17-,19-/m0/s1

InChIKey

FSEDTGSPYNOZBA-FNHZYXHNSA-N

Compound name

(5S,5aR,8aR)-5-(3,4-dimethoxy-5-methylphenyl)-4-methoxy-5a,8,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-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]+	413.15948	195.0
[M+Na]+	435.14142	203.9
[M-H]-	411.14492	206.9
[M+NH4]+	430.18602	208.6
[M+K]+	451.11536	204.2
[M+H-H2O]+	395.14946	190.1
[M+HCOO]-	457.15040	209.3
[M+CH3COO]-	471.16605	206.2
[M+Na-2H]-	433.12687	194.4
[M]+	412.15165	203.5
[M]-	412.15275	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.15948

195.0

[M+Na]+

435.14142

203.9

[M-H]-

411.14492

206.9

[M+NH4]+

430.18602

208.6

[M+K]+

451.11536

204.2

[M+H-H2O]+

395.14946

190.1

[M+HCOO]-

457.15040

209.3

[M+CH3COO]-

471.16605

206.2

[M+Na-2H]-

433.12687

194.4

[M]+

412.15165

203.5

[M]-

412.15275

203.5

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

(5s,5ar,8ar)-5-(3,4-dimethoxy-5-methyl-phenyl)-4-methoxy-5a,8,8a,9-tetrahydro-5h-isobenzofuro[5,6-f][1,3]benzodioxol-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe