PubChemLite - Melengestrol (C23H30O3)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C

InChI

InChI=1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18+,20+,21-,22+,23+/m1/s1

InChIKey

OKHAOBQKCCIRLO-IBVJIVQJSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[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]+	355.22676	184.8
[M+Na]+	377.20870	192.7
[M-H]-	353.21220	188.7
[M+NH4]+	372.25330	208.2
[M+K]+	393.18264	186.2
[M+H-H2O]+	337.21674	179.7
[M+HCOO]-	399.21768	194.0
[M+CH3COO]-	413.23333	216.8
[M+Na-2H]-	375.19415	184.3
[M]+	354.21893	181.1
[M]-	354.22003	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.22676

184.8

[M+Na]+

377.20870

192.7

[M-H]-

353.21220

188.7

[M+NH4]+

372.25330

208.2

[M+K]+

393.18264

186.2

[M+H-H2O]+

337.21674

179.7

[M+HCOO]-

399.21768

194.0

[M+CH3COO]-

413.23333

216.8

[M+Na-2H]-

375.19415

184.3

[M]+

354.21893

181.1

[M]-

354.22003

181.1

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

Melengestrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe