PubChemLite - Proligestone (C24H34O4)

Structural Information

Molecular Formula

SMILES

CCC1O[C@@]23CC[C@]([C@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)(O1)C(=O)C

InChI

InChI=1S/C24H34O4/c1-5-20-27-23(15(2)25)12-13-24(28-20)19-7-6-16-14-17(26)8-10-21(16,3)18(19)9-11-22(23,24)4/h14,18-20H,5-13H2,1-4H3/t18-,19+,20?,21-,22+,23-,24+/m0/s1

InChIKey

MQSDUYIXZDSLSZ-QSDCUGRSSA-N

Compound name

(1R,2R,10R,11S,14S,15R)-15-acetyl-17-ethyl-10,14-dimethyl-16,18-dioxapentacyclo[13.3.2.01,14.02,11.05,10]icos-5-en-7-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]+	387.25298	190.5
[M+Na]+	409.23492	195.8
[M-H]-	385.23842	196.5
[M+NH4]+	404.27952	212.0
[M+K]+	425.20886	193.1
[M+H-H2O]+	369.24296	182.5
[M+HCOO]-	431.24390	194.8
[M+CH3COO]-	445.25955	198.7
[M+Na-2H]-	407.22037	192.3
[M]+	386.24515	187.2
[M]-	386.24625	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.25298

190.5

[M+Na]+

409.23492

195.8

[M-H]-

385.23842

196.5

[M+NH4]+

404.27952

212.0

[M+K]+

425.20886

193.1

[M+H-H2O]+

369.24296

182.5

[M+HCOO]-

431.24390

194.8

[M+CH3COO]-

445.25955

198.7

[M+Na-2H]-

407.22037

192.3

[M]+

386.24515

187.2

[M]-

386.24625

187.2

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

Proligestone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe