CID 18218190

Aspartylasparagine

Structural Information

Molecular Formula
C8H13N3O6
SMILES
C(C(C(=O)NC(CC(=O)N)C(=O)O)N)C(=O)O
InChI
InChI=1S/C8H13N3O6/c9-3(1-6(13)14)7(15)11-4(8(16)17)2-5(10)12/h3-4H,1-2,9H2,(H2,10,12)(H,11,15)(H,13,14)(H,16,17)
InChIKey
VGRHZPNRCLAHQA-UHFFFAOYSA-N
Compound name
3-amino-4-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

247.08043 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08771 153.0
[M+Na]+ 270.06965 155.3
[M-H]- 246.07315 149.2
[M+NH4]+ 265.11425 166.2
[M+K]+ 286.04359 156.3
[M+H-H2O]+ 230.07769 146.3
[M+HCOO]- 292.07863 171.0
[M+CH3COO]- 306.09428 197.2
[M+Na-2H]- 268.05510 149.2
[M]+ 247.07988 148.4
[M]- 247.08098 148.4
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

patents stripe