PubChemLite - Nomegestrol (C21H28O3)

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@@H]4C1=CC(=O)CC4

InChI

InChI=1S/C21H28O3/c1-12-10-18-16(15-5-4-14(23)11-17(12)15)6-8-20(3)19(18)7-9-21(20,24)13(2)22/h10-11,15-16,18-19,24H,4-9H2,1-3H3/t15-,16-,18-,19+,20+,21+/m1/s1

InChIKey

KZUIYQJTUIACIG-YBZCJVABSA-N

Compound name

(8S,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,13-dimethyl-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[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]+	329.21114	180.5
[M+Na]+	351.19308	189.9
[M+NH4]+	346.23768	192.1
[M+K]+	367.16702	181.1
[M-H]-	327.19658	182.3
[M+Na-2H]-	349.17853	182.5
[M]+	328.20331	182.5
[M]-	328.20441	182.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.21114

180.5

[M+Na]+

351.19308

189.9

[M+NH4]+

346.23768

192.1

[M+K]+

367.16702

181.1

[M-H]-

327.19658

182.3

[M+Na-2H]-

349.17853

182.5

[M]+

328.20331

182.5

[M]-

328.20441

182.5

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

Nomegestrol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe