CID 392471

16-epiabbeokutone

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@@](C4)(CO)O)(C)C
InChI
InChI=1S/C20H32O3/c1-17(2)14-6-9-19-10-13(20(23,11-19)12-21)4-5-15(19)18(14,3)8-7-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13-,14-,15+,18-,19+,20-/m1/s1
InChIKey
MPDUJZZNNBJFAB-XYYNDNLRSA-N
Compound name
(1S,4S,9S,10R,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.23514 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.24242 179.8
[M+Na]+ 343.22436 185.8
[M-H]- 319.22786 181.0
[M+NH4]+ 338.26896 205.5
[M+K]+ 359.19830 179.8
[M+H-H2O]+ 303.23240 174.5
[M+HCOO]- 365.23334 186.2
[M+CH3COO]- 379.24899 188.2
[M+Na-2H]- 341.20981 182.0
[M]+ 320.23459 174.1
[M]- 320.23569 174.1
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.