PubChemLite - 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]+	387.25298	195.2
[M+Na]+	409.23492	202.6
[M+NH4]+	404.27952	206.9
[M+K]+	425.20886	192.9
[M-H]-	385.23842	196.1
[M+Na-2H]-	407.22037	197.0
[M]+	386.24515	196.7
[M]-	386.24625	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.25298

195.2

[M+Na]+

409.23492

202.6

[M+NH4]+

404.27952

206.9

[M+K]+

425.20886

192.9

[M-H]-

385.23842

196.1

[M+Na-2H]-

407.22037

197.0

[M]+

386.24515

196.7

[M]-

386.24625

196.7

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