CID 169166

Grayanotoxin viii

Structural Information

Molecular Formula
C20H30O4
SMILES
CC1([C@H](C[C@@H]2[C@@]1([C@@H](CC34CC(=C)C([C@@H]3O)CC[C@H]4C2=C)O)O)O)C
InChI
InChI=1S/C20H30O4/c1-10-8-19-9-16(22)20(24)14(7-15(21)18(20,3)4)11(2)13(19)6-5-12(10)17(19)23/h12-17,21-24H,1-2,5-9H2,3-4H3/t12?,13-,14-,15-,16+,17-,19?,20-/m0/s1
InChIKey
JPEBAJKDWYGOHM-YXVCOKLDSA-N
Compound name
(3R,4R,6S,8S,10S,16S)-5,5-dimethyl-9,14-dimethylidenetetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,16-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.21442 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 169.3
[M+Na]+ 357.20364 173.2
[M+NH4]+ 352.24824 179.3
[M+K]+ 373.17758 169.2
[M-H]- 333.20714 167.6
[M+Na-2H]- 355.18909 168.8
[M]+ 334.21387 169.4
[M]- 334.21497 169.4
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

No patent data available for this compound.