CID 6451313

Benzyl l-leucinate

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC(C)C[C@@H](C(=O)OCC1=CC=CC=C1)N
InChI
InChI=1S/C13H19NO2/c1-10(2)8-12(14)13(15)16-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9,14H2,1-2H3/t12-/m0/s1
InChIKey
MBRRYUQWSOODEO-LBPRGKRZSA-N
Compound name
benzyl (2S)-2-amino-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1025
Patents

221.14159 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.148866 153.9
[M+Na]+ 244.130808 158.2
[M-H]- 220.134314 156.3
[M+NH4]+ 239.175413 171.3
[M+K]+ 260.104748 156.8
[M+H-H2O]+ 204.138850 147.1
[M+HCOO]- 266.139791 175.1
[M+CH3COO]- 280.155441 192.7
[M+Na-2H]- 242.116256 155.3
[M]+ 221.14104142 153.6
[M]- 221.14213858 153.6
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