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 186.8
[M+Na]+ 377.22985 193.8
[M-H]- 353.23335 187.0
[M+NH4]+ 372.27445 211.5
[M+K]+ 393.20379 187.3
[M+H-H2O]+ 337.23789 185.0
[M+HCOO]- 399.23883 190.9
[M+CH3COO]- 413.25448 194.2
[M+Na-2H]- 375.21530 187.8
[M]+ 354.24008 180.7
[M]- 354.24118 180.7
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.