CID 18656861

Ecgonine ethyl ester

Structural Information

Molecular Formula
C11H19NO3
SMILES
CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1O
InChI
InChI=1S/C11H19NO3/c1-3-15-11(14)10-8-5-4-7(12(8)2)6-9(10)13/h7-10,13H,3-6H2,1-2H3/t7-,8+,9-,10+/m0/s1
InChIKey
ABDMBNAKYBUEEX-QCLAVDOMSA-N
Compound name
ethyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

55
Patents

213.13649 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.14377 149.5
[M+Na]+ 236.12571 155.8
[M-H]- 212.12921 149.3
[M+NH4]+ 231.17031 170.0
[M+K]+ 252.09965 154.0
[M+H-H2O]+ 196.13375 144.3
[M+HCOO]- 258.13469 164.8
[M+CH3COO]- 272.15034 186.5
[M+Na-2H]- 234.11116 150.7
[M]+ 213.13594 148.5
[M]- 213.13704 148.5
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