CID 3039398

50587-96-7

Structural Information

Molecular Formula
C36H59N2O4
SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5(C3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)CC=C)C
InChI
InChI=1S/C36H59N2O4/c1-6-19-38(20-11-8-12-21-38)32-23-30-28-14-13-27-22-33(41-25(2)39)31(37-17-9-7-10-18-37)24-36(27,5)29(28)15-16-35(30,4)34(32)42-26(3)40/h6,27-34H,1,7-24H2,2-5H3/q+1/t27-,28?,29?,30?,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
KESHZMJDSMSXIR-RUPATMCYSA-N
Compound name
[(2S,3S,5S,10S,13S,16S,17R)-17-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-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

583.4475 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.45478 251.2
[M+Na]+ 606.43672 246.4
[M-H]- 582.44022 253.8
[M+NH4]+ 601.48132 259.9
[M+K]+ 622.41066 234.9
[M+H-H2O]+ 566.44476 240.0
[M+HCOO]- 628.44570 243.7
[M+CH3COO]- 642.46135 251.3
[M+Na-2H]- 604.42217 240.9
[M]+ 583.44695 235.7
[M]- 583.44805 235.7
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.