CID 439378

L-theanine

Structural Information

Molecular Formula
C7H14N2O3
SMILES
CCNC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey
DATAGRPVKZEWHA-YFKPBYRVSA-N
Compound name
(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

647
References

19243
Patents

174.10045 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.10773 139.9
[M+Na]+ 197.08967 144.4
[M-H]- 173.09317 138.1
[M+NH4]+ 192.13427 158.2
[M+K]+ 213.06361 144.2
[M+H-H2O]+ 157.09771 134.2
[M+HCOO]- 219.09865 161.3
[M+CH3COO]- 233.11430 183.1
[M+Na-2H]- 195.07512 141.3
[M]+ 174.09990 137.7
[M]- 174.10100 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.