CID 3039430

50588-14-2

Structural Information

Molecular Formula
C32H56N2O2
SMILES
CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@@H]1[N+]5(CCCCC5)C)C)C)[N+]6(CCCC6)C
InChI
InChI=1S/C32H56N2O2/c1-23(35)36-29-21-24-11-12-25-26-13-14-30(34(5)19-9-10-20-34)31(26,2)16-15-27(25)32(24,3)22-28(29)33(4)17-7-6-8-18-33/h24-30H,6-22H2,1-5H3/q+2/t24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
ZQBNTORNRKFRML-MQAKNACASA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2-(1-methylpiperidin-1-ium-1-yl)-17-(1-methylpyrrolidin-1-ium-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
1
Annotation Hits

0
References

0
Patents

500.43417 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.44145 228.3
[M+Na]+ 523.42339 236.9
[M+NH4]+ 518.46799 243.8
[M+K]+ 539.39733 226.4
[M-H]- 499.42689 235.5
[M+Na-2H]- 521.40884 232.0
[M]+ 500.43362 232.6
[M]- 500.43472 232.6
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.