PubChemLite - Megestrol acetate (C24H32O4)

Structural Information

Molecular Formula

SMILES

CC1=C[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/C24H32O4/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/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1

InChIKey

RQZAXGRLVPAYTJ-GQFGMJRRSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-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]+	385.23735	193.7
[M+Na]+	407.21929	202.1
[M+NH4]+	402.26389	205.5
[M+K]+	423.19323	192.2
[M-H]-	383.22279	194.9
[M+Na-2H]-	405.20474	196.4
[M]+	384.22952	195.5
[M]-	384.23062	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.23735

193.7

[M+Na]+

407.21929

202.1

[M+NH4]+

402.26389

205.5

[M+K]+

423.19323

192.2

[M-H]-

383.22279

194.9

[M+Na-2H]-

405.20474

196.4

[M]+

384.22952

195.5

[M]-

384.23062

195.5

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

Megestrol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe