CID 219833

Pregnanediol

Structural Information

Molecular Formula
C21H36O2
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O
InChI
InChI=1S/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18-,19-,20-,21+/m0/s1
InChIKey
YWYQTGBBEZQBGO-BERLURQNSA-N
Compound name
(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2993
References

1762
Patents

320.27155 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.27883 184.0
[M+Na]+ 343.26077 186.6
[M-H]- 319.26427 184.8
[M+NH4]+ 338.30537 205.5
[M+K]+ 359.23471 180.7
[M+H-H2O]+ 303.26881 178.4
[M+HCOO]- 365.26975 188.6
[M+CH3COO]- 379.28540 191.0
[M+Na-2H]- 341.24622 181.1
[M]+ 320.27100 173.9
[M]- 320.27210 173.9
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.