PubChemLite - Medroxyprogesterone (C22H32O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C

InChI

InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1

InChIKey

FRQMUZJSZHZSGN-HBNHAYAOSA-N

Compound name

(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-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]+	345.24242	184.8
[M+Na]+	367.22436	190.9
[M-H]-	343.22786	188.0
[M+NH4]+	362.26896	208.2
[M+K]+	383.19830	185.2
[M+H-H2O]+	327.23240	179.4
[M+HCOO]-	389.23334	192.6
[M+CH3COO]-	403.24899	213.7
[M+Na-2H]-	365.20981	184.1
[M]+	344.23459	179.5
[M]-	344.23569	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.24242

184.8

[M+Na]+

367.22436

190.9

[M-H]-

343.22786

188.0

[M+NH4]+

362.26896

208.2

[M+K]+

383.19830

185.2

[M+H-H2O]+

327.23240

179.4

[M+HCOO]-

389.23334

192.6

[M+CH3COO]-

403.24899

213.7

[M+Na-2H]-

365.20981

184.1

[M]+

344.23459

179.5

[M]-

344.23569

179.5

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

Medroxyprogesterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe