PubChemLite - Hypophyllanthin (C24H30O7)

Structural Information

Molecular Formula

SMILES

COC[C@@H]1CC2=CC(=C3C(=C2[C@@H]([C@H]1COC)C4=CC(=C(C=C4)OC)OC)OCO3)OC

InChI

InChI=1S/C24H30O7/c1-25-11-16-8-15-10-20(29-5)23-24(31-13-30-23)22(15)21(17(16)12-26-2)14-6-7-18(27-3)19(9-14)28-4/h6-7,9-10,16-17,21H,8,11-13H2,1-5H3/t16-,17-,21+/m0/s1

InChIKey

LBJCUHLNHSKZBW-XGHQBKJUSA-N

Compound name

(7R,8R,9S)-9-(3,4-dimethoxyphenyl)-4-methoxy-7,8-bis(methoxymethyl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole

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]+	431.20644	203.3
[M+Na]+	453.18838	210.4
[M-H]-	429.19188	213.0
[M+NH4]+	448.23298	214.6
[M+K]+	469.16232	210.5
[M+H-H2O]+	413.19642	195.3
[M+HCOO]-	475.19736	219.1
[M+CH3COO]-	489.21301	231.8
[M+Na-2H]-	451.17383	203.4
[M]+	430.19861	213.6
[M]-	430.19971	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.20644

203.3

[M+Na]+

453.18838

210.4

[M-H]-

429.19188

213.0

[M+NH4]+

448.23298

214.6

[M+K]+

469.16232

210.5

[M+H-H2O]+

413.19642

195.3

[M+HCOO]-

475.19736

219.1

[M+CH3COO]-

489.21301

231.8

[M+Na-2H]-

451.17383

203.4

[M]+

430.19861

213.6

[M]-

430.19971

213.6

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

Hypophyllanthin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe