PubChemLite - Istaroxime (C21H32N2O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC/C(=N\OCCN)/C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C

InChI

InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1

InChIKey

MPYLDWFDPHRTEG-PAAYLBSLSA-N

Compound name

(3E,5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

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]+	361.24858	184.5
[M+Na]+	383.23052	188.5
[M-H]-	359.23402	188.9
[M+NH4]+	378.27512	205.5
[M+K]+	399.20446	183.5
[M+H-H2O]+	343.23856	177.8
[M+HCOO]-	405.23950	196.8
[M+CH3COO]-	419.25515	223.6
[M+Na-2H]-	381.21597	184.7
[M]+	360.24075	178.1
[M]-	360.24185	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.24858

184.5

[M+Na]+

383.23052

188.5

[M-H]-

359.23402

188.9

[M+NH4]+

378.27512

205.5

[M+K]+

399.20446

183.5

[M+H-H2O]+

343.23856

177.8

[M+HCOO]-

405.23950

196.8

[M+CH3COO]-

419.25515

223.6

[M+Na-2H]-

381.21597

184.7

[M]+

360.24075

178.1

[M]-

360.24185

178.1

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

Istaroxime

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe