CID 42608151

3beta-acetoxy-4-oplopanone

Structural Information

Molecular Formula
C17H28O4
SMILES
CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1C([C@H](C2)OC(=O)C)C(=O)C)(C)O
InChI
InChI=1S/C17H28O4/c1-9(2)12-6-7-17(5,20)13-8-14(21-11(4)19)15(10(3)18)16(12)13/h9,12-16,20H,6-8H2,1-5H3/t12-,13+,14-,15?,16-,17+/m0/s1
InChIKey
YNNDVHBDEXCUNO-QIPOYEBXSA-N
Compound name
[(2S,3aS,4S,7R,7aR)-3-acetyl-7-hydroxy-7-methyl-4-propan-2-yl-1,2,3,3a,4,5,6,7a-octahydroinden-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.19876 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.20604 170.7
[M+Na]+ 319.18798 175.7
[M-H]- 295.19148 173.0
[M+NH4]+ 314.23258 190.6
[M+K]+ 335.16192 173.9
[M+H-H2O]+ 279.19602 167.1
[M+HCOO]- 341.19696 183.9
[M+CH3COO]- 355.21261 204.7
[M+Na-2H]- 317.17343 166.7
[M]+ 296.19821 169.7
[M]- 296.19931 169.7
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.