CID 203948

Dtxsid30935114

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

488.43417 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.441446 229.9
[M+Na]+ 511.423388 227.9
[M-H]- 487.426894 231.9
[M+NH4]+ 506.467993 243.6
[M+K]+ 527.397328 209.7
[M+H-H2O]+ 471.431430 221.1
[M+HCOO]- 533.432371 222.5
[M+CH3COO]- 547.448021 224.1
[M+Na-2H]- 509.408836 225.4
[M]+ 488.43362142 209.9
[M]- 488.43471858 209.9
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

patents stripe