Melengestrol acetate (C25H32O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h11,13,19-20,22H,2,7-10,12H2,1,3-6H3/t19-,20+,22+,23-,24+,25+/m1/s1

InChIKey

UDKABVSQKJNZBH-DWNQPYOZSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-16-methylidene-3-oxo-1,2,8,9,11,12,14,15-octahydrocyclopenta[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]+	397.237346	193.5
[M+Na]+	419.219288	200.6
[M-H]-	395.222794	198.2
[M+NH4]+	414.263893	215.5
[M+K]+	435.193228	195.3
[M+H-H2O]+	379.227330	188.2
[M+HCOO]-	441.228271	202.7
[M+CH3COO]-	455.243921	226.6
[M+Na-2H]-	417.204736	191.7
[M]+	396.22952142	192.2
[M]-	396.23061858	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.237346

193.5

[M+Na]+

419.219288

200.6

[M-H]-

395.222794

198.2

[M+NH4]+

414.263893

215.5

[M+K]+

435.193228

195.3

[M+H-H2O]+

379.227330

188.2

[M+HCOO]-

441.228271

202.7

[M+CH3COO]-

455.243921

226.6

[M+Na-2H]-

417.204736

191.7

[M]+

396.22952142

192.2

[M]-

396.23061858

192.2

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

Melengestrol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe