CID 25113630

2-[2-(2-aminoethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

Structural Information

Molecular Formula
C8H13NO7
SMILES
C(COC(=O)CC(CC(=O)O)(C(=O)O)O)N
InChI
InChI=1S/C8H13NO7/c9-1-2-16-6(12)4-8(15,7(13)14)3-5(10)11/h15H,1-4,9H2,(H,10,11)(H,13,14)
InChIKey
NUXSZBCGZWMACN-UHFFFAOYSA-N
Compound name
2-[2-(2-aminoethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

28
Patents

235.0692 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.07648 147.9
[M+Na]+ 258.05842 152.1
[M-H]- 234.06192 143.2
[M+NH4]+ 253.10302 162.3
[M+K]+ 274.03236 152.2
[M+H-H2O]+ 218.06646 142.8
[M+HCOO]- 280.06740 164.5
[M+CH3COO]- 294.08305 184.6
[M+Na-2H]- 256.04387 149.1
[M]+ 235.06865 147.8
[M]- 235.06975 147.8
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