CID 14078859

Probetaenone i

Structural Information

Molecular Formula
C21H36O2
SMILES
CC[C@@H](C)[C@H]1C(=C[C@H]2C[C@H](C[C@H]([C@@H]2[C@@]1(C)C(=O)CCO)C)C)C
InChI
InChI=1S/C21H36O2/c1-7-14(3)19-16(5)12-17-11-13(2)10-15(4)20(17)21(19,6)18(23)8-9-22/h12-15,17,19-20,22H,7-11H2,1-6H3/t13-,14+,15+,17+,19-,20-,21-/m0/s1
InChIKey
CWVNYXDUEQFYMM-YDGZXZOGSA-N
Compound name
1-[(1R,2S,4aR,6S,8R,8aS)-2-[(2R)-butan-2-yl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.27155 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 182.0
[M+Na]+ 343.26077 191.6
[M+NH4]+ 338.30537 190.8
[M+K]+ 359.23471 183.2
[M-H]- 319.26427 183.5
[M+Na-2H]- 341.24622 183.8
[M]+ 320.27100 183.8
[M]- 320.27210 183.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.