CID 131770018

1-beta-hydroxymedroxyprogesterone

Structural Information

Molecular Formula
C22H32O4
SMILES
C[C@H]1CC2C3CC[C@@]([C@]3(CCC2[C@@]4(C1=CC(=O)C[C@H]4O)C)C)(C(=O)C)O
InChI
InChI=1S/C22H32O4/c1-12-9-15-16-6-8-22(26,13(2)23)20(16,3)7-5-17(15)21(4)18(12)10-14(24)11-19(21)25/h10,12,15-17,19,25-26H,5-9,11H2,1-4H3/t12-,15?,16?,17?,19+,20-,21+,22-/m0/s1
InChIKey
KTYQBYVMFWLJBV-FEJNQOGGSA-N
Compound name
(1R,6S,10R,13S,17R)-17-acetyl-1,17-dihydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.23007 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 187.1
[M+Na]+ 383.21929 194.6
[M+NH4]+ 378.26389 198.9
[M+K]+ 399.19323 185.4
[M-H]- 359.22279 187.7
[M+Na-2H]- 381.20474 188.5
[M]+ 360.22952 188.5
[M]- 360.23062 188.5
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.