PubChemLite - 4-chlorodehydromethyltestosterone (C20H27ClO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=C(C(=O)C=C[C@]34C)Cl

InChI

InChI=1S/C20H27ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1

InChIKey

AGUNEISBPXQOPA-XMUHMHRVSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[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]+	335.17723	180.1
[M+Na]+	357.15917	189.2
[M-H]-	333.16267	184.1
[M+NH4]+	352.20377	205.2
[M+K]+	373.13311	181.3
[M+H-H2O]+	317.16721	175.0
[M+HCOO]-	379.16815	186.6
[M+CH3COO]-	393.18380	190.1
[M+Na-2H]-	355.14462	181.5
[M]+	334.16940	177.4
[M]-	334.17050	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.17723

180.1

[M+Na]+

357.15917

189.2

[M-H]-

333.16267

184.1

[M+NH4]+

352.20377

205.2

[M+K]+

373.13311

181.3

[M+H-H2O]+

317.16721

175.0

[M+HCOO]-

379.16815

186.6

[M+CH3COO]-

393.18380

190.1

[M+Na-2H]-

355.14462

181.5

[M]+

334.16940

177.4

[M]-

334.17050

177.4

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

4-chlorodehydromethyltestosterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe