PubChemLite - Schisandrin b (C23H28O6)

Structural Information

Molecular Formula

SMILES

CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1C)OC)OC)OC)OC)OCO3

InChI

InChI=1S/C23H28O6/c1-12-7-14-9-16(24-3)20(25-4)22(26-5)18(14)19-15(8-13(12)2)10-17-21(23(19)27-6)29-11-28-17/h9-10,12-13H,7-8,11H2,1-6H3

InChIKey

RTZKSTLPRTWFEV-UHFFFAOYSA-N

Compound name

3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaene

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]+	401.19588	194.5
[M+Na]+	423.17782	200.1
[M-H]-	399.18132	198.1
[M+NH4]+	418.22242	200.7
[M+K]+	439.15176	200.3
[M+H-H2O]+	383.18586	189.9
[M+HCOO]-	445.18680	200.6
[M+CH3COO]-	459.20245	242.0
[M+Na-2H]-	421.16327	190.8
[M]+	400.18805	198.2
[M]-	400.18915	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.19588

194.5

[M+Na]+

423.17782

200.1

[M-H]-

399.18132

198.1

[M+NH4]+

418.22242

200.7

[M+K]+

439.15176

200.3

[M+H-H2O]+

383.18586

189.9

[M+HCOO]-

445.18680

200.6

[M+CH3COO]-

459.20245

242.0

[M+Na-2H]-

421.16327

190.8

[M]+

400.18805

198.2

[M]-

400.18915

198.2

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

Schisandrin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe