CID 203952

5-alpha-androstan-17-one, 2-beta,16-beta-dipipecolinio-3-alpha-hydroxy-, dibromide

Structural Information

Molecular Formula
C31H54N2O2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2=O)[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/C31H54N2O2/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/h22-28,34H,5-21H2,1-4H3/q+2/t22-,23+,24-,25-,26-,27-,28-,30-,31-/m0/s1
InChIKey
OZXCRXLDZLDSRA-IAARCPPQSA-N
Compound name
(2S,3S,5S,8R,9S,10S,13S,14S,16S)-3-hydroxy-10,13-dimethyl-2,16-bis(1-methylpiperidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.41852 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.42580 229.1
[M+Na]+ 509.40774 227.7
[M-H]- 485.41124 232.3
[M+NH4]+ 504.45234 243.3
[M+K]+ 525.38168 209.6
[M+H-H2O]+ 469.41578 219.7
[M+HCOO]- 531.41672 223.2
[M+CH3COO]- 545.43237 225.5
[M+Na-2H]- 507.39319 224.8
[M]+ 486.41797 209.9
[M]- 486.41907 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

No patent data available for this compound.