CID 3039510

50700-74-8

Structural Information

Molecular Formula
C33H58N2O2
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(CCCCC6)C
InChI
InChI=1S/C33H58N2O2/c1-24(36)37-30-22-25-12-13-26-27-14-15-31(35(5)20-10-7-11-21-35)32(27,2)17-16-28(26)33(25,3)23-29(30)34(4)18-8-6-9-19-34/h25-31H,6-23H2,1-5H3/q+2/t25-,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
HUCOXVWXPQYLQM-MBZPSOJASA-N
Compound name
[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,17-bis(1-methylpiperidin-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

514.4498 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.45708 237.0
[M+Na]+ 537.43902 233.7
[M-H]- 513.44252 240.4
[M+NH4]+ 532.48362 250.2
[M+K]+ 553.41296 216.6
[M+H-H2O]+ 497.44706 226.8
[M+HCOO]- 559.44800 230.7
[M+CH3COO]- 573.46365 232.1
[M+Na-2H]- 535.42447 231.2
[M]+ 514.44925 218.5
[M]- 514.45035 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.