PubChemLite - Clascoterone (C24H34O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H34O5/c1-4-21(28)29-24(20(27)14-25)12-9-19-17-6-5-15-13-16(26)7-10-22(15,2)18(17)8-11-23(19,24)3/h13,17-19,25H,4-12,14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1

InChIKey

GPNHMOZDMYNCPO-PDUMRIMRSA-N

Compound name

[(8R,9S,10R,13S,14S,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

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]+	403.24791	198.8
[M+Na]+	425.22985	202.7
[M-H]-	401.23335	201.0
[M+NH4]+	420.27445	219.1
[M+K]+	441.20379	198.1
[M+H-H2O]+	385.23789	193.2
[M+HCOO]-	447.23883	205.2
[M+CH3COO]-	461.25448	222.2
[M+Na-2H]-	423.21530	197.3
[M]+	402.24008	195.3
[M]-	402.24118	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

403.24791

198.8

[M+Na]+

425.22985

202.7

[M-H]-

401.23335

201.0

[M+NH4]+

420.27445

219.1

[M+K]+

441.20379

198.1

[M+H-H2O]+

385.23789

193.2

[M+HCOO]-

447.23883

205.2

[M+CH3COO]-

461.25448

222.2

[M+Na-2H]-

423.21530

197.3

[M]+

402.24008

195.3

[M]-

402.24118

195.3

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

Clascoterone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe