CID 169143

Grayanotoxin v

Structural Information

Molecular Formula
C20H32O6
SMILES
C[C@]1(CC23C[C@H]([C@]4([C@@H](CC(=O)C4(C)C)[C@]([C@@H]2CCC1[C@@H]3O)(C)O)O)O)O
InChI
InChI=1S/C20H32O6/c1-16(2)13(21)7-12-18(4,25)11-6-5-10-15(23)19(11,9-17(10,3)24)8-14(22)20(12,16)26/h10-12,14-15,22-26H,5-9H2,1-4H3/t10?,11-,12-,14+,15-,17+,18+,19?,20-/m0/s1
InChIKey
DSVGYNOFYJLKLN-UONMNLCFSA-N
Compound name
(3R,4R,8S,9R,10R,14R,16S)-3,4,9,14,16-pentahydroxy-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.21988 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.22716 166.2
[M+Na]+ 391.20910 168.6
[M+NH4]+ 386.25370 177.3
[M+K]+ 407.18304 163.6
[M-H]- 367.21260 163.3
[M+Na-2H]- 389.19455 168.2
[M]+ 368.21933 165.9
[M]- 368.22043 165.9
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.