CID 73051

Grayanotoxin iii

Structural Information

Molecular Formula
C20H34O6
SMILES
C[C@]1(C[C@]23C[C@@H]([C@@]4([C@H](C[C@H](C4(C)C)O)[C@@]([C@H]2CC[C@H]1[C@@H]3O)(C)O)O)O)O
InChI
InChI=1S/C20H34O6/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/h10-15,21-26H,5-9H2,1-4H3/t10-,11+,12+,13+,14-,15-,17+,18-,19+,20+/m0/s1
InChIKey
BWMFRQKICHXLSH-ROASOBKTSA-N
Compound name
(1R,3S,4S,6R,8R,9S,10S,13S,14R,16S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

93
Patents

370.23553 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.24281 165.6
[M+Na]+ 393.22475 167.6
[M+NH4]+ 388.26935 176.7
[M+K]+ 409.19869 162.9
[M-H]- 369.22825 162.5
[M+Na-2H]- 391.21020 167.3
[M]+ 370.23498 165.2
[M]- 370.23608 165.2
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.