17-alpha-hydroxy-17-beta-(2-(propylamino)-4-thiazolyl)androst-4-en-3-one (C25H36N2O2S)

Structural Information

Molecular Formula

SMILES

CCCNC1=NC(=CS1)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O

InChI

InChI=1S/C25H36N2O2S/c1-4-13-26-22-27-21(15-30-22)25(29)12-9-20-18-6-5-16-14-17(28)7-10-23(16,2)19(18)8-11-24(20,25)3/h14-15,18-20,29H,4-13H2,1-3H3,(H,26,27)/t18-,19+,20+,23+,24+,25+/m1/s1

InChIKey

HTSPJQAZUNNQKQ-MWGRHRFLSA-N

Compound name

(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-17-[2-(propylamino)-1,3-thiazol-4-yl]-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]+	429.257036	200.9
[M+Na]+	451.238978	206.5
[M-H]-	427.242484	205.4
[M+NH4]+	446.283583	221.5
[M+K]+	467.212918	199.7
[M+H-H2O]+	411.247020	194.6
[M+HCOO]-	473.247961	206.3
[M+CH3COO]-	487.263611	208.2
[M+Na-2H]-	449.224426	199.5
[M]+	428.24921142	198.5
[M]-	428.25030858	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.257036

200.9

[M+Na]+

451.238978

206.5

[M-H]-

427.242484

205.4

[M+NH4]+

446.283583

221.5

[M+K]+

467.212918

199.7

[M+H-H2O]+

411.247020

194.6

[M+HCOO]-

473.247961

206.3

[M+CH3COO]-

487.263611

208.2

[M+Na-2H]-

449.224426

199.5

[M]+

428.24921142

198.5

[M]-

428.25030858

198.5

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

17-alpha-hydroxy-17-beta-(2-(propylamino)-4-thiazolyl)androst-4-en-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe