CID 14029406

3-(acetyloxy)-17-hydroxy-16-(1-methylpiperidin-1-ium-1-yl)-2-(piperidin-1-yl)androstane bromide

Structural Information

Molecular Formula
C32H55N2O3
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5O)[N+]6(CCCCC6)C)C
InChI
InChI=1S/C32H55N2O3/c1-22(35)37-29-19-23-11-12-24-25(32(23,3)21-27(29)33-15-7-5-8-16-33)13-14-31(2)26(24)20-28(30(31)36)34(4)17-9-6-10-18-34/h23-30,36H,5-21H2,1-4H3/q+1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
VFOIZESKBJXLLL-OOJCLDBCSA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

1
Patents

515.42126 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.42854 236.0
[M+Na]+ 538.41048 232.8
[M-H]- 514.41398 238.5
[M+NH4]+ 533.45508 247.3
[M+K]+ 554.38442 220.9
[M+H-H2O]+ 498.41852 225.2
[M+HCOO]- 560.41946 229.1
[M+CH3COO]- 574.43511 237.2
[M+Na-2H]- 536.39593 227.6
[M]+ 515.42071 218.5
[M]- 515.42181 218.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.