PubChemLite - Chlormadinone acetate (C23H29ClO4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C

InChI

InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

InChIKey

QMBJSIBWORFWQT-DFXBJWIESA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[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]+	405.18273	192.9
[M+Na]+	427.16467	202.4
[M+NH4]+	422.20927	205.1
[M+K]+	443.13861	191.9
[M-H]-	403.16817	194.2
[M+Na-2H]-	425.15012	196.1
[M]+	404.17490	195.2
[M]-	404.17600	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.18273

192.9

[M+Na]+

427.16467

202.4

[M+NH4]+

422.20927

205.1

[M+K]+

443.13861

191.9

[M-H]-

403.16817

194.2

[M+Na-2H]-

425.15012

196.1

[M]+

404.17490

195.2

[M]-

404.17600

195.2

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

Chlormadinone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe