CID 108130

Schisandrin b

Structural Information

Molecular Formula
C23H28O6
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

compound 2d structure
3
Annotation Hits

368
References

1475
Patents

400.1886 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.195876 194.5
[M+Na]+ 423.177818 200.1
[M-H]- 399.181324 198.1
[M+NH4]+ 418.222423 200.7
[M+K]+ 439.151758 200.3
[M+H-H2O]+ 383.185860 189.9
[M+HCOO]- 445.186801 200.6
[M+CH3COO]- 459.202451 242.0
[M+Na-2H]- 421.163266 190.8
[M]+ 400.18805142 198.2
[M]- 400.18914858 198.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe