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]+ 192.05026 137.5
[M+Na]+ 214.03220 142.6
[M-H]- 190.03570 134.5
[M+NH4]+ 209.07680 154.4
[M+K]+ 230.00614 143.4
[M+H-H2O]+ 174.04024 132.2
[M+HCOO]- 236.04118 156.6
[M+CH3COO]- 250.05683 179.2
[M+Na-2H]- 212.01765 137.7
[M]+ 191.04243 136.9
[M]- 191.04353 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.