CID 332965

Asp-asp

Structural Information

Molecular Formula
C8H12N2O7
SMILES
C(C(C(=O)NC(CC(=O)O)C(=O)O)N)C(=O)O
InChI
InChI=1S/C8H12N2O7/c9-3(1-5(11)12)7(15)10-4(8(16)17)2-6(13)14/h3-4H,1-2,9H2,(H,10,15)(H,11,12)(H,13,14)(H,16,17)
InChIKey
FRYULLIZUDQONW-UHFFFAOYSA-N
Compound name
2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

6206
Patents

248.06445 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07173 151.5
[M+Na]+ 271.05367 154.0
[M-H]- 247.05717 146.7
[M+NH4]+ 266.09827 164.5
[M+K]+ 287.02761 155.0
[M+H-H2O]+ 231.06171 145.3
[M+HCOO]- 293.06265 167.8
[M+CH3COO]- 307.07830 192.2
[M+Na-2H]- 269.03912 148.1
[M]+ 248.06390 148.3
[M]- 248.06500 148.3
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