6-beta-hydroxymedroxyprogesterone (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CCC2[C@@]1(CCC3C2C[C@@](C4=CC(=O)CC[C@]34C)(C)O)C)O

InChI

InChI=1S/C22H32O4/c1-13(23)22(26)10-7-17-15-12-21(4,25)18-11-14(24)5-8-19(18,2)16(15)6-9-20(17,22)3/h11,15-17,25-26H,5-10,12H2,1-4H3/t15?,16?,17?,19-,20+,21-,22+/m1/s1

InChIKey

KQYLOJBPZSTTRA-DLUZLJMTSA-N

Compound name

(6R,10R,13S,17R)-17-acetyl-6,17-dihydroxy-6,10,13-trimethyl-1,2,7,8,9,11,12,14,15,16-decahydrocyclopenta[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	187.2
[M+Na]+	383.219288	194.0
[M-H]-	359.222794	189.3
[M+NH4]+	378.263893	211.1
[M+K]+	399.193228	188.4
[M+H-H2O]+	343.227330	182.6
[M+HCOO]-	405.228271	193.6
[M+CH3COO]-	419.243921	213.6
[M+Na-2H]-	381.204736	187.9
[M]+	360.22952142	182.5
[M]-	360.23061858	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

187.2

[M+Na]+

383.219288

194.0

[M-H]-

359.222794

189.3

[M+NH4]+

378.263893

211.1

[M+K]+

399.193228

188.4

[M+H-H2O]+

343.227330

182.6

[M+HCOO]-

405.228271

193.6

[M+CH3COO]-

419.243921

213.6

[M+Na-2H]-

381.204736

187.9

[M]+

360.22952142

182.5

[M]-

360.23061858

182.5

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

6-beta-hydroxymedroxyprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe