CID 9794485

Atagabalin

Structural Information

Molecular Formula

C₁₀H₁₉NO₂

SMILES

C[C@H]1CC(C[C@@H]1C)(CC(=O)O)CN

InChI

InChI=1S/C10H19NO2/c1-7-3-10(6-11,4-8(7)2)5-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m0/s1

InChIKey

IUVMAUQEZFTTFB-YUMQZZPRSA-N

Compound name

2-[(3S,4S)-1-(aminomethyl)-3,4-dimethylcyclopentyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 4
References: 1736
Patents: 185.14159 Da
Monoisotopic Mass: -1.3
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]+	186.14887	142.8
[M+Na]+	208.13081	149.1
[M-H]-	184.13431	144.4
[M+NH4]+	203.17541	165.4
[M+K]+	224.10475	147.2
[M+H-H2O]+	168.13885	138.7
[M+HCOO]-	230.13979	163.2
[M+CH3COO]-	244.15544	182.7
[M+Na-2H]-	206.11626	143.8
[M]+	185.14104	139.8
[M]-	185.14214	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe