CID 42608225

(-)-16alpha,17-dihydroxy-atisan-3-one

Structural Information

Molecular Formula
C20H32O3
SMILES
C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2CC(CC3)[C@](C4)(CO)O)(C)C
InChI
InChI=1S/C20H32O3/c1-17(2)14-5-9-19-8-4-13(20(23,11-19)12-21)10-15(19)18(14,3)7-6-16(17)22/h13-15,21,23H,4-12H2,1-3H3/t13?,14-,15+,18-,19-,20+/m1/s1
InChIKey
GFMRAAZMCOCUCY-NMVHXVBCSA-N
Compound name
(1S,4S,9S,10R,13R)-13-hydroxy-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 179.0
[M+Na]+ 343.22436 183.0
[M-H]- 319.22786 175.2
[M+NH4]+ 338.26896 204.6
[M+K]+ 359.19830 177.2
[M+H-H2O]+ 303.23240 170.6
[M+HCOO]- 365.23334 178.6
[M+CH3COO]- 379.24899 185.3
[M+Na-2H]- 341.20981 185.6
[M]+ 320.23459 175.3
[M]- 320.23569 175.3
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.