CID 3039396

50587-93-4

Structural Information

Molecular Formula
C32H53N2O3
SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5(C3C[C@@H](C5=O)[N+]6(CCCCC6)C)C
InChI
InChI=1S/C32H53N2O3/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/h23-29H,5-21H2,1-4H3/q+1/t23-,24?,25?,26?,27-,28-,29-,31-,32-/m0/s1
InChIKey
BANAKMCCUGWTBY-CCTFAEBQSA-N
Compound name
[(2S,3S,5S,10S,13S,16S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-17-oxo-2-piperidin-1-yl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.40564 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.41292 233.6
[M+Na]+ 536.39486 241.3
[M+NH4]+ 531.43946 246.1
[M+K]+ 552.36880 230.2
[M-H]- 512.39836 239.3
[M+Na-2H]- 534.38031 235.2
[M]+ 513.40509 236.7
[M]- 513.40619 236.7
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.