CID 9841834

Istaroxime

Structural Information

Molecular Formula
C21H32N2O3
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

compound 2d structure
3
Annotation Hits

53
References

285
Patents

360.2413 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.24858 188.4
[M+Na]+ 383.23052 194.5
[M+NH4]+ 378.27512 199.1
[M+K]+ 399.20446 185.7
[M-H]- 359.23402 190.9
[M+Na-2H]- 381.21597 189.2
[M]+ 360.24075 189.8
[M]- 360.24185 189.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe