PubChemLite - Minaxolone (C25H43NO3)

Structural Information

Molecular Formula

SMILES

CCO[C@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@H]4C(=O)C)C)N(C)C)C[C@@H]1O)C

InChI

InChI=1S/C25H43NO3/c1-7-29-22-14-24(3)16(12-21(22)28)8-9-17-19-11-10-18(15(2)27)25(19,4)13-20(23(17)24)26(5)6/h16-23,28H,7-14H2,1-6H3/t16-,17-,18+,19-,20+,21-,22-,23+,24-,25+/m0/s1

InChIKey

NCGLTZSBTFVVAW-KNXRZYMVSA-N

Compound name

1-[(2S,3S,5S,8S,9S,10S,11R,13S,14S,17S)-11-(dimethylamino)-2-ethoxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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]+	406.33156	201.9
[M+Na]+	428.31350	204.0
[M-H]-	404.31700	204.9
[M+NH4]+	423.35810	221.1
[M+K]+	444.28744	200.1
[M+H-H2O]+	388.32154	196.0
[M+HCOO]-	450.32248	208.2
[M+CH3COO]-	464.33813	233.5
[M+Na-2H]-	426.29895	197.0
[M]+	405.32373	197.0
[M]-	405.32483	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.33156

201.9

[M+Na]+

428.31350

204.0

[M-H]-

404.31700

204.9

[M+NH4]+

423.35810

221.1

[M+K]+

444.28744

200.1

[M+H-H2O]+

388.32154

196.0

[M+HCOO]-

450.32248

208.2

[M+CH3COO]-

464.33813

233.5

[M+Na-2H]-

426.29895

197.0

[M]+

405.32373

197.0

[M]-

405.32483

197.0

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

Minaxolone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe