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

2917
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

literature stripe

Patent stripe

patents stripe