CID 25207301

Beta-asp-glu

Structural Information

Molecular Formula
C9H14N2O7
SMILES
C(CC(=O)O)C(C(=O)O)NC(=O)CC(C(=O)O)N
InChI
InChI=1S/C9H14N2O7/c10-4(8(15)16)3-6(12)11-5(9(17)18)1-2-7(13)14/h4-5H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKey
DBMVITQDGVMXEY-UHFFFAOYSA-N
Compound name
2-[(3-amino-3-carboxypropanoyl)amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

262.0801 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.08738 156.0
[M+Na]+ 285.06932 158.1
[M-H]- 261.07282 151.0
[M+NH4]+ 280.11392 168.4
[M+K]+ 301.04326 158.9
[M+H-H2O]+ 245.07736 149.7
[M+HCOO]- 307.07830 172.0
[M+CH3COO]- 321.09395 195.2
[M+Na-2H]- 283.05477 152.1
[M]+ 262.07955 153.2
[M]- 262.08065 153.2
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