CID 440064

Threo-3-methyl-l-aspartate(2-)

Structural Information

Molecular Formula
C5H9NO4
SMILES
C[C@@H]([C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C5H9NO4/c1-2(4(7)8)3(6)5(9)10/h2-3H,6H2,1H3,(H,7,8)(H,9,10)/t2-,3-/m0/s1
InChIKey
LXRUAYBIUSUULX-HRFVKAFMSA-N
Compound name
(2S,3S)-2-amino-3-methylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

38
Patents

147.05316 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.06044 130.2
[M+Na]+ 170.04238 136.0
[M+NH4]+ 165.08698 134.9
[M+K]+ 186.01632 135.8
[M-H]- 146.04588 126.2
[M+Na-2H]- 168.02783 129.8
[M]+ 147.05261 129.1
[M]- 147.05371 129.1
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