CID 3039434

50588-18-6

Structural Information

Molecular Formula
C32H56N2O2
SMILES
CC(=O)O[C@H]1C[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[N+]5(CCCC5)C)C)C[C@@H]1[N+]6(CCCCC6)C)C
InChI
InChI=1S/C32H56N2O2/c1-23(35)36-29-22-32(3)24(21-28(29)33(4)17-7-6-8-18-33)11-12-25-26-13-14-30(34(5)19-9-10-20-34)31(26,2)16-15-27(25)32/h24-30H,6-22H2,1-5H3/q+2/t24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
SABVHAKZBYGJAD-MQAKNACASA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-(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-2-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 233.2
[M+Na]+ 523.42339 231.4
[M-H]- 499.42689 237.8
[M+NH4]+ 518.46799 249.1
[M+K]+ 539.39733 214.0
[M+H-H2O]+ 483.43143 225.1
[M+HCOO]- 545.43237 229.8
[M+CH3COO]- 559.44802 228.7
[M+Na-2H]- 521.40884 226.5
[M]+ 500.43362 216.8
[M]- 500.43472 216.8
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.