PubChemLite - Megestrol (C22H30O3)

Structural Information

Molecular Formula

SMILES

CC1=C[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/C22H30O3/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/h11-12,16-18,25H,5-10H2,1-4H3/t16-,17+,18+,20-,21+,22+/m1/s1

InChIKey

VXIMPSPISRVBPZ-NWUMPJBXSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,8,9,11,12,14,15,16-octahydro-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]+	343.22676	184.0
[M+Na]+	365.20870	193.1
[M+NH4]+	360.25330	196.8
[M+K]+	381.18264	182.6
[M-H]-	341.21220	185.7
[M+Na-2H]-	363.19415	187.3
[M]+	342.21893	186.1
[M]-	342.22003	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.22676

184.0

[M+Na]+

365.20870

193.1

[M+NH4]+

360.25330

196.8

[M+K]+

381.18264

182.6

[M-H]-

341.21220

185.7

[M+Na-2H]-

363.19415

187.3

[M]+

342.21893

186.1

[M]-

342.22003

186.1

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

Megestrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe