CID 18464218

Prolylasparagine

Structural Information

Molecular Formula
C9H15N3O4
SMILES
C1CC(NC1)C(=O)NC(CC(=O)N)C(=O)O
InChI
InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)
InChIKey
JQOHKCDMINQZRV-UHFFFAOYSA-N
Compound name
4-amino-4-oxo-2-(pyrrolidine-2-carbonylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.10626 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.11354 151.7
[M+Na]+ 252.09548 153.7
[M-H]- 228.09898 149.9
[M+NH4]+ 247.14008 166.8
[M+K]+ 268.06942 152.8
[M+H-H2O]+ 212.10352 144.6
[M+HCOO]- 274.10446 168.6
[M+CH3COO]- 288.12011 188.2
[M+Na-2H]- 250.08093 149.7
[M]+ 229.10571 144.5
[M]- 229.10681 144.5
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.