CID 75971

L-leucine ethyl ester

Structural Information

Molecular Formula
C8H17NO2
SMILES
CCOC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3/t7-/m0/s1
InChIKey
QIGLJVBIRIXQRN-ZETCQYMHSA-N
Compound name
ethyl (2S)-2-amino-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1891
Patents

159.12593 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.13321 138.8
[M+Na]+ 182.11515 144.1
[M-H]- 158.11865 138.5
[M+NH4]+ 177.15975 159.2
[M+K]+ 198.08909 144.6
[M+H-H2O]+ 142.12319 133.7
[M+HCOO]- 204.12413 160.1
[M+CH3COO]- 218.13978 182.3
[M+Na-2H]- 180.10060 140.1
[M]+ 159.12538 139.2
[M]- 159.12648 139.2
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