CID 91460

Ecgonine

Structural Information

Molecular Formula
C9H15NO3
SMILES
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)O
InChI
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1
InChIKey
PHMBVCPLDPDESM-FKSUSPILSA-N
Compound name
(1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

64
References

3070
Patents

185.1052 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.11248 140.6
[M+Na]+ 208.09442 147.4
[M-H]- 184.09792 139.4
[M+NH4]+ 203.13902 161.5
[M+K]+ 224.06836 145.2
[M+H-H2O]+ 168.10246 136.1
[M+HCOO]- 230.10340 155.2
[M+CH3COO]- 244.11905 178.7
[M+Na-2H]- 206.07987 142.5
[M]+ 185.10465 137.3
[M]- 185.10575 137.3
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.