CID 11768849

L-isoleucine, n,n-dimethyl-

Structural Information

Molecular Formula
C8H17NO2
SMILES
CC[C@H](C)[C@@H](C(=O)O)N(C)C
InChI
InChI=1S/C8H17NO2/c1-5-6(2)7(8(10)11)9(3)4/h6-7H,5H2,1-4H3,(H,10,11)/t6-,7-/m0/s1
InChIKey
OQJJVXKMPUJFJK-BQBZGAKWSA-N
Compound name
(2S,3S)-2-(dimethylamino)-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

257
Patents

159.12593 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.13321 137.5
[M+Na]+ 182.11515 145.1
[M+NH4]+ 177.15975 144.1
[M+K]+ 198.08909 142.3
[M-H]- 158.11865 136.1
[M+Na-2H]- 180.10060 139.2
[M]+ 159.12538 137.7
[M]- 159.12648 137.7
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