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

8
Annotation Hits: 241
References: 794
Patents: 199.12085 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	200.128126	144.8
[M+Na]+	222.110068	151.6
[M-H]-	198.113574	144.8
[M+NH4]+	217.154673	165.9
[M+K]+	238.084008	150.0
[M+H-H2O]+	182.118110	139.9
[M+HCOO]-	244.119051	160.5
[M+CH3COO]-	258.134701	183.5
[M+Na-2H]-	220.095516	146.5
[M]+	199.12030142	143.5
[M]-	199.12139858	143.5

Literature stripe

literature stripe

Patent stripe

patents stripe