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	196.7
[M+Na]+	445.13787	207.0
[M-H]-	421.14137	202.4
[M+NH4]+	440.18247	212.4
[M+K]+	461.11181	198.9
[M+H-H2O]+	405.14591	189.1
[M+HCOO]-	467.14685	201.5
[M+CH3COO]-	481.16250	205.5
[M+Na-2H]-	443.12332	197.1
[M]+	422.14810	200.5
[M]-	422.14920	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.15593

196.7

[M+Na]+

445.13787

207.0

[M-H]-

421.14137

202.4

[M+NH4]+

440.18247

212.4

[M+K]+

461.11181

198.9

[M+H-H2O]+

405.14591

189.1

[M+HCOO]-

467.14685

201.5

[M+CH3COO]-

481.16250

205.5

[M+Na-2H]-

443.12332

197.1

[M]+

422.14810

200.5

[M]-

422.14920

200.5

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