CID 440064

Threo-3-methyl-l-aspartic acid

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
3
Annotation Hits

6
References

147
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 129.9
[M+Na]+ 170.04238 135.3
[M-H]- 146.04588 127.1
[M+NH4]+ 165.08698 148.8
[M+K]+ 186.01632 135.8
[M+H-H2O]+ 130.05042 125.2
[M+HCOO]- 192.05136 148.7
[M+CH3COO]- 206.06701 173.2
[M+Na-2H]- 168.02783 130.4
[M]+ 147.05261 126.8
[M]- 147.05371 126.8
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