Medroxyprogesterone acetate (C24H34O4)

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)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C

InChI

InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1

InChIKey

PSGAAPLEWMOORI-PEINSRQWSA-N

Compound name

[(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

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]+	387.252976	193.7
[M+Na]+	409.234918	199.1
[M-H]-	385.238424	197.8
[M+NH4]+	404.279523	215.8
[M+K]+	425.208858	194.6
[M+H-H2O]+	369.242960	188.1
[M+HCOO]-	431.243901	201.6
[M+CH3COO]-	445.259551	223.5
[M+Na-2H]-	407.220366	191.8
[M]+	386.24515142	190.8
[M]-	386.24624858	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.252976

193.7

[M+Na]+

409.234918

199.1

[M-H]-

385.238424

197.8

[M+NH4]+

404.279523

215.8

[M+K]+

425.208858

194.6

[M+H-H2O]+

369.242960

188.1

[M+HCOO]-

431.243901

201.6

[M+CH3COO]-

445.259551

223.5

[M+Na-2H]-

407.220366

191.8

[M]+

386.24515142

190.8

[M]-

386.24624858

190.8

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

Medroxyprogesterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe