CID 101643282

Grayanotoxin vii

Structural Information

Molecular Formula
C20H30O4
SMILES
CC1=C[C@@]23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)C(=C)[C@@H]2CC[C@@H]1[C@H]3O)O)O
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/h8,12-17,21-24H,2,5-7,9H2,1,3-4H3/t12-,13-,14-,15-,16+,17+,19+,20-/m0/s1
InChIKey
GIUXMMHBAIUPAN-RELJXXFQSA-N
Compound name
(1S,3R,4R,6S,8S,10S,13S,16R)-5,5,14-trimethyl-9-methylidenetetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,16-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 168.1
[M+Na]+ 357.20364 172.8
[M+NH4]+ 352.24824 178.4
[M+K]+ 373.17758 168.7
[M-H]- 333.20714 166.9
[M+Na-2H]- 355.18909 168.5
[M]+ 334.21387 168.5
[M]- 334.21497 168.5
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.