CID 104904

Ecgonine methyl ester

Structural Information

Molecular Formula
C10H17NO3
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)OC
InChI
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
InChIKey
QIQNNBXHAYSQRY-UYXSQOIJSA-N
Compound name
methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

240
References

723
Patents

199.12085 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.12813 144.8
[M+Na]+ 222.11007 151.6
[M-H]- 198.11357 144.8
[M+NH4]+ 217.15467 165.9
[M+K]+ 238.08401 150.0
[M+H-H2O]+ 182.11811 139.9
[M+HCOO]- 244.11905 160.5
[M+CH3COO]- 258.13470 183.5
[M+Na-2H]- 220.09552 146.5
[M]+ 199.12030 143.5
[M]- 199.12140 143.5
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.