1-beta-hydroxymedroxyprogesterone (C22H32O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	361.237346	187.1
[M+Na]+	383.219288	193.6
[M-H]-	359.222794	189.2
[M+NH4]+	378.263893	209.4
[M+K]+	399.193228	188.0
[M+H-H2O]+	343.227330	182.6
[M+HCOO]-	405.228271	193.5
[M+CH3COO]-	419.243921	215.1
[M+Na-2H]-	381.204736	186.1
[M]+	360.22952142	182.1
[M]-	360.23061858	182.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

187.1

[M+Na]+

383.219288

193.6

[M-H]-

359.222794

189.2

[M+NH4]+

378.263893

209.4

[M+K]+

399.193228

188.0

[M+H-H2O]+

343.227330

182.6

[M+HCOO]-

405.228271

193.5

[M+CH3COO]-

419.243921

215.1

[M+Na-2H]-

381.204736

186.1

[M]+

360.22952142

182.1

[M]-

360.23061858

182.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-beta-hydroxymedroxyprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe