CID 11084586

(3r)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid

Structural Information

Molecular Formula
C9H17NO3
SMILES
CC(C)C[C@H](CC(=O)N)CC(=O)O
InChI
InChI=1S/C9H17NO3/c1-6(2)3-7(4-8(10)11)5-9(12)13/h6-7H,3-5H2,1-2H3,(H2,10,11)(H,12,13)/t7-/m1/s1
InChIKey
NPDKTSLVWGFPQG-SSDOTTSWSA-N
Compound name
(3R)-3-(2-amino-2-oxoethyl)-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

386
Patents

187.12085 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.12813 145.3
[M+Na]+ 210.11007 149.6
[M-H]- 186.11357 143.3
[M+NH4]+ 205.15467 163.4
[M+K]+ 226.08401 149.4
[M+H-H2O]+ 170.11811 140.0
[M+HCOO]- 232.11905 164.1
[M+CH3COO]- 246.13470 185.6
[M+Na-2H]- 208.09552 144.2
[M]+ 187.12030 144.2
[M]- 187.12140 144.2
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