CID 17753823

Threonine-aspartic ester

Structural Information

Molecular Formula
C8H16N2O6
SMILES
C[C@H]([C@@H](C(=O)O)N)O[C@H](C[C@@H](C(=O)O)N)O
InChI
InChI=1S/C8H16N2O6/c1-3(6(10)8(14)15)16-5(11)2-4(9)7(12)13/h3-6,11H,2,9-10H2,1H3,(H,12,13)(H,14,15)/t3-,4+,5-,6+/m1/s1
InChIKey
VCAYFLVMRCFGDV-MOJAZDJTSA-N
Compound name
(2S,4R)-2-amino-4-[(1S,2R)-1-amino-1-carboxypropan-2-yl]oxy-4-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.10083 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.10811 152.7
[M+Na]+ 259.09005 154.8
[M-H]- 235.09355 147.4
[M+NH4]+ 254.13465 166.1
[M+K]+ 275.06399 156.0
[M+H-H2O]+ 219.09809 146.6
[M+HCOO]- 281.09903 167.8
[M+CH3COO]- 295.11468 191.8
[M+Na-2H]- 257.07550 147.9
[M]+ 236.10028 148.5
[M]- 236.10138 148.5
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

No patent data available for this compound.