PubChemLite - Nomegestrol acetate (C23H30O4)

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

InChI

InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1

InChIKey

IIVBFTNIGYRNQY-YQLZSBIMSA-N

Compound name

[(8S,9S,10R,13S,14S,17R)-17-acetyl-6,13-dimethyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[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]+	371.22170	190.4
[M+Na]+	393.20364	199.0
[M+NH4]+	388.24824	201.0
[M+K]+	409.17758	190.8
[M-H]-	369.20714	191.6
[M+Na-2H]-	391.18909	191.7
[M]+	370.21387	192.0
[M]-	370.21497	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.22170

190.4

[M+Na]+

393.20364

199.0

[M+NH4]+

388.24824

201.0

[M+K]+

409.17758

190.8

[M-H]-

369.20714

191.6

[M+Na-2H]-

391.18909

191.7

[M]+

370.21387

192.0

[M]-

370.21497

192.0

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

Nomegestrol acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe