CID 73057

Schisanhenol

Structural Information

Molecular Formula
C23H30O6
SMILES
C[C@H]1CC2=CC(=C(C(=C2C3=C(C(=C(C=C3C[C@H]1C)OC)OC)OC)O)OC)OC
InChI
InChI=1S/C23H30O6/c1-12-8-14-10-16(25-3)21(27-5)20(24)18(14)19-15(9-13(12)2)11-17(26-4)22(28-6)23(19)29-7/h10-13,24H,8-9H2,1-7H3/t12-,13+/m0/s1
InChIKey
FYSHYFPJBONYCQ-QWHCGFSZSA-N
Compound name
(9S,10R)-4,5,14,15,16-pentamethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

40
References

158
Patents

402.20422 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21150 188.7
[M+Na]+ 425.19344 194.4
[M-H]- 401.19694 190.9
[M+NH4]+ 420.23804 194.8
[M+K]+ 441.16738 194.0
[M+H-H2O]+ 385.20148 183.9
[M+HCOO]- 447.20242 195.5
[M+CH3COO]- 461.21807 242.2
[M+Na-2H]- 423.17889 185.0
[M]+ 402.20367 192.3
[M]- 402.20477 192.3
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