CID 155256

Schisandrin a

Structural Information

Molecular Formula
C24H32O6
SMILES
C[C@@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@@H]1C)OC)OC)OC)OC)OC)OC
InChI
InChI=1S/C24H32O6/c1-13-9-15-11-17(25-3)21(27-5)23(29-7)19(15)20-16(10-14(13)2)12-18(26-4)22(28-6)24(20)30-8/h11-14H,9-10H2,1-8H3/t13-,14+
InChIKey
JEJFTTRHGBKKEI-OKILXGFUSA-N
Compound name
(9S,10R)-3,4,5,14,15,16-hexamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

181
References

1224
Patents

416.21988 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 186.8
[M+Na]+ 439.20910 191.0
[M+NH4]+ 434.25370 188.7
[M+K]+ 455.18304 188.5
[M-H]- 415.21260 187.5
[M+Na-2H]- 437.19455 187.0
[M]+ 416.21933 187.6
[M]- 416.22043 187.6
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