CID 3039426

50588-12-0

Structural Information

Molecular Formula
C31H56N2O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]([C@@H]2[N+]4(CCCCC4)C)O)CC[C@@H]5[C@@]3(C[C@@H]([C@H](C5)O)[N+]6(CCCCC6)C)C
InChI
InChI=1S/C31H56N2O2/c1-30-14-13-24-23(25(30)20-28(35)29(30)33(4)17-9-6-10-18-33)12-11-22-19-27(34)26(21-31(22,24)2)32(3)15-7-5-8-16-32/h22-29,34-35H,5-21H2,1-4H3/q+2/t22-,23+,24-,25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
PUVMYYBNVPGZKM-OBIZLECESA-N
Compound name
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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]phenanthrene-3,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.43417 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.44145 225.8
[M+Na]+ 511.42339 235.3
[M+NH4]+ 506.46799 241.3
[M+K]+ 527.39733 222.9
[M-H]- 487.42689 233.3
[M+Na-2H]- 509.40884 229.6
[M]+ 488.43362 230.3
[M]- 488.43472 230.3
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.