CID 3042885

14-deoxy-grayanotoxin-iii

Structural Information

Molecular Formula
C20H34O5
SMILES
C[C@]1(CC23C[C@@H]1CC[C@H]2[C@@]([C@@H]4C[C@@H](C([C@]4([C@@H](C3)O)O)(C)C)O)(C)O)O
InChI
InChI=1S/C20H34O5/c1-16(2)14(21)7-13-18(4,24)12-6-5-11-8-19(12,10-17(11,3)23)9-15(22)20(13,16)25/h11-15,21-25H,5-10H2,1-4H3/t11-,12-,13-,14-,15+,17+,18+,19?,20-/m0/s1
InChIKey
YNIUAILTDFXIBZ-ILADQGSASA-N
Compound name
(3R,4R,6S,8S,9R,10R,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.24063 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.24791 164.5
[M+Na]+ 377.22985 167.1
[M+NH4]+ 372.27445 176.5
[M+K]+ 393.20379 161.5
[M-H]- 353.23335 162.3
[M+Na-2H]- 375.21530 167.0
[M]+ 354.24008 164.6
[M]- 354.24118 164.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.