CID 169165

Grayanotoxin vi

Structural Information

Molecular Formula
C20H32O5
SMILES
CC1=CC23C[C@H]([C@]4([C@@H](C[C@@H](C4(C)C)O)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O
InChI
InChI=1S/C20H32O5/c1-10-8-19-9-15(22)20(25)13(7-14(21)17(20,2)3)18(4,24)12(19)6-5-11(10)16(19)23/h8,11-16,21-25H,5-7,9H2,1-4H3/t11?,12-,13-,14-,15+,16-,18+,19?,20-/m0/s1
InChIKey
QFHZVMRENQIMQT-PUVSMECCSA-N
Compound name
(3R,4R,6S,8S,9R,10R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadec-14-ene-3,4,6,9,16-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.22498 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.23226 166.6
[M+Na]+ 375.21420 170.4
[M+NH4]+ 370.25880 177.5
[M+K]+ 391.18814 165.9
[M-H]- 351.21770 164.7
[M+Na-2H]- 373.19965 168.1
[M]+ 352.22443 166.8
[M]- 352.22553 166.8
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.