Schisandrin (C24H32O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@]1(C)O)OC)OC)OC)OC)OC)OC

InChI

InChI=1S/C24H32O7/c1-13-9-14-10-16(26-3)20(28-5)22(30-7)18(14)19-15(12-24(13,2)25)11-17(27-4)21(29-6)23(19)31-8/h10-11,13,25H,9,12H2,1-8H3/t13-,24-/m0/s1

InChIKey

YEFOAORQXAOVJQ-RZFZLAGVSA-N

Compound name

(9S,10S)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-9-ol

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]+	433.222076	197.5
[M+Na]+	455.204018	203.2
[M-H]-	431.207524	199.6
[M+NH4]+	450.248623	203.8
[M+K]+	471.177958	203.1
[M+H-H2O]+	415.212060	192.5
[M+HCOO]-	477.213001	204.0
[M+CH3COO]-	491.228651	244.2
[M+Na-2H]-	453.189466	193.7
[M]+	432.21425142	201.9
[M]-	432.21534858	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.222076

197.5

[M+Na]+

455.204018

203.2

[M-H]-

431.207524

199.6

[M+NH4]+

450.248623

203.8

[M+K]+

471.177958

203.1

[M+H-H2O]+

415.212060

192.5

[M+HCOO]-

477.213001

204.0

[M+CH3COO]-

491.228651

244.2

[M+Na-2H]-

453.189466

193.7

[M]+

432.21425142

201.9

[M]-

432.21534858

201.9

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

Schisandrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe