CID 10236037

Imagabalin

Structural Information

Molecular Formula
C9H19NO2
SMILES
CCC[C@@H](C)C[C@@H](CC(=O)O)N
InChI
InChI=1S/C9H19NO2/c1-3-4-7(2)5-8(10)6-9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t7-,8+/m1/s1
InChIKey
JXEHXYFSIOYTAH-SFYZADRCSA-N
Compound name
(3S,5R)-3-amino-5-methyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1747
Patents

173.14159 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.14887 144.0
[M+Na]+ 196.13081 148.3
[M-H]- 172.13431 141.9
[M+NH4]+ 191.17541 162.9
[M+K]+ 212.10475 147.7
[M+H-H2O]+ 156.13885 138.8
[M+HCOO]- 218.13979 163.3
[M+CH3COO]- 232.15544 183.4
[M+Na-2H]- 194.11626 144.1
[M]+ 173.14104 142.8
[M]- 173.14214 142.8
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