CID 20055548

Propetandrol

Structural Information

Molecular Formula
C23H36O3
SMILES
CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(CC)O)C
InChI
InChI=1S/C23H36O3/c1-4-21(24)26-16-7-9-17-15(14-16)6-8-19-18(17)10-12-22(3)20(19)11-13-23(22,25)5-2/h14,16-20,25H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,22-,23-/m0/s1
InChIKey
ODOMHABFTBNARE-JSDYAUHVSA-N
Compound name
[(3S,8R,9S,10R,13S,14S,17S)-17-ethyl-17-hydroxy-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

360.26645 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.27373 192.7
[M+Na]+ 383.25567 195.9
[M-H]- 359.25917 194.9
[M+NH4]+ 378.30027 213.2
[M+K]+ 399.22961 190.5
[M+H-H2O]+ 343.26371 186.3
[M+HCOO]- 405.26465 200.0
[M+CH3COO]- 419.28030 215.7
[M+Na-2H]- 381.24112 190.5
[M]+ 360.26590 187.2
[M]- 360.26700 187.2
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.