Trengestone (C21H25ClO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25ClO2/c1-12(23)15-4-5-16-14-11-19(22)18-10-13(24)6-8-21(18,3)17(14)7-9-20(15,16)2/h6,8,10-11,14-17H,4-5,7,9H2,1-3H3/t14-,15+,16-,17+,20+,21-/m0/s1

InChIKey

USXVMPAWZOOYDE-OAYGGAORSA-N

Compound name

(8S,9R,10S,13S,14S,17S)-17-acetyl-6-chloro-10,13-dimethyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[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]+	345.161576	182.7
[M+Na]+	367.143518	191.5
[M-H]-	343.147024	188.0
[M+NH4]+	362.188123	206.0
[M+K]+	383.117458	184.0
[M+H-H2O]+	327.151560	177.2
[M+HCOO]-	389.152501	190.9
[M+CH3COO]-	403.168151	192.9
[M+Na-2H]-	365.128966	182.6
[M]+	344.15375142	181.8
[M]-	344.15484858	181.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.161576

182.7

[M+Na]+

367.143518

191.5

[M-H]-

343.147024

188.0

[M+NH4]+

362.188123

206.0

[M+K]+

383.117458

184.0

[M+H-H2O]+

327.151560

177.2

[M+HCOO]-

389.152501

190.9

[M+CH3COO]-

403.168151

192.9

[M+Na-2H]-

365.128966

182.6

[M]+

344.15375142

181.8

[M]-

344.15484858

181.8

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

Trengestone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe