CID 442635

Dioscorine

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC1=CC(=O)O[C@@]2(C1)C[C@H]3CC[C@@H]2CN3C
InChI
InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3/t10-,11-,13+/m1/s1
InChIKey
YBQKKTNDAXVYGX-WZRBSPASSA-N
Compound name
(1R,4R,5S)-2,4'-dimethylspiro[2-azabicyclo[2.2.2]octane-5,2'-3H-pyran]-6'-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

90
Patents

221.14159 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 148.2
[M+Na]+ 244.130808 153.3
[M-H]- 220.134314 147.1
[M+NH4]+ 239.175413 170.5
[M+K]+ 260.104748 151.6
[M+H-H2O]+ 204.138850 141.0
[M+HCOO]- 266.139791 156.0
[M+CH3COO]- 280.155441 158.3
[M+Na-2H]- 242.116256 157.9
[M]+ 221.14104142 148.2
[M]- 221.14213858 148.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe