PubChemLite - Izonsteride (C24H26N2OS2)

Structural Information

Molecular Formula

SMILES

CCC1=C2C(=CC=C1)SC(=N2)SC3=CC4=C(C=C3)[C@]5(CCC(=O)N([C@@H]5CC4)C)C

InChI

InChI=1S/C24H26N2OS2/c1-4-15-6-5-7-19-22(15)25-23(29-19)28-17-9-10-18-16(14-17)8-11-20-24(18,2)13-12-21(27)26(20)3/h5-7,9-10,14,20H,4,8,11-13H2,1-3H3/t20-,24-/m1/s1

InChIKey

VMGWGDPZHXPFTC-HYBUGGRVSA-N

Compound name

(4aR,10bR)-8-[(4-ethyl-1,3-benzothiazol-2-yl)sulfanyl]-4,10b-dimethyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-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]+	423.15593	196.1
[M+Na]+	445.13787	211.3
[M+NH4]+	440.18247	207.8
[M+K]+	461.11181	197.3
[M-H]-	421.14137	201.9
[M+Na-2H]-	443.12332	202.9
[M]+	422.14810	201.4
[M]-	422.14920	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.15593

196.1

[M+Na]+

445.13787

211.3

[M+NH4]+

440.18247

207.8

[M+K]+

461.11181

197.3

[M-H]-

421.14137

201.9

[M+Na-2H]-

443.12332

202.9

[M]+

422.14810

201.4

[M]-

422.14920

201.4

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

Izonsteride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe