PubChemLite - Methylclostebol (C20H29ClO2)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)Cl

InChI

InChI=1S/C20H29ClO2/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/h12-14,23H,4-11H2,1-3H3/t12-,13+,14+,18-,19+,20+/m1/s1

InChIKey

SOMOGWLYTLQJGT-XMUHMHRVSA-N

Compound name

(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-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]+	337.19288	181.6
[M+Na]+	359.17482	189.7
[M-H]-	335.17832	185.2
[M+NH4]+	354.21942	206.5
[M+K]+	375.14876	182.0
[M+H-H2O]+	319.18286	176.7
[M+HCOO]-	381.18380	186.6
[M+CH3COO]-	395.19945	191.0
[M+Na-2H]-	357.16027	182.0
[M]+	336.18505	177.5
[M]-	336.18615	177.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.19288

181.6

[M+Na]+

359.17482

189.7

[M-H]-

335.17832

185.2

[M+NH4]+

354.21942

206.5

[M+K]+

375.14876

182.0

[M+H-H2O]+

319.18286

176.7

[M+HCOO]-

381.18380

186.6

[M+CH3COO]-

395.19945

191.0

[M+Na-2H]-

357.16027

182.0

[M]+

336.18505

177.5

[M]-

336.18615

177.5

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

Methylclostebol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe