PubChemLite - 4-chloro-19-nortestosterone acetate (C20H27ClO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H27ClO3/c1-11(22)24-18-8-6-16-14-3-4-15-12(5-7-17(23)19(15)21)13(14)9-10-20(16,18)2/h12-14,16,18H,3-10H2,1-2H3/t12-,13-,14-,16+,18+,20+/m1/s1

InChIKey

FNMAFGQVNCRKGS-JZQWUOKRSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-4-chloro-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-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]+	351.17218	184.7
[M+Na]+	373.15412	190.6
[M-H]-	349.15762	189.0
[M+NH4]+	368.19872	205.5
[M+K]+	389.12806	184.3
[M+H-H2O]+	333.16216	179.4
[M+HCOO]-	395.16310	190.4
[M+CH3COO]-	409.17875	193.6
[M+Na-2H]-	371.13957	182.3
[M]+	350.16435	181.6
[M]-	350.16545	181.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.17218

184.7

[M+Na]+

373.15412

190.6

[M-H]-

349.15762

189.0

[M+NH4]+

368.19872

205.5

[M+K]+

389.12806

184.3

[M+H-H2O]+

333.16216

179.4

[M+HCOO]-

395.16310

190.4

[M+CH3COO]-

409.17875

193.6

[M+Na-2H]-

371.13957

182.3

[M]+

350.16435

181.6

[M]-

350.16545

181.6

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

4-chloro-19-nortestosterone acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe