CID 17753844

Aspartic acid-4-carboxymethyl ester

Structural Information

Molecular Formula
C6H9NO6
SMILES
C([C@@H](C(=O)O)N)C(=O)OCC(=O)O
InChI
InChI=1S/C6H9NO6/c7-3(6(11)12)1-5(10)13-2-4(8)9/h3H,1-2,7H2,(H,8,9)(H,11,12)/t3-/m0/s1
InChIKey
VYJCBTPDYBSANG-VKHMYHEASA-N
Compound name
(2S)-2-amino-4-(carboxymethoxy)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

191.04298 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.050256 137.5
[M+Na]+ 214.032198 142.6
[M-H]- 190.035704 134.5
[M+NH4]+ 209.076803 154.4
[M+K]+ 230.006138 143.4
[M+H-H2O]+ 174.040240 132.2
[M+HCOO]- 236.041181 156.6
[M+CH3COO]- 250.056831 179.2
[M+Na-2H]- 212.017646 137.7
[M]+ 191.04243142 136.9
[M]- 191.04352858 136.9
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