CID 3838871

Pro-asp

Structural Information

Molecular Formula
C9H14N2O5
SMILES
C1CC(NC1)C(=O)NC(CC(=O)O)C(=O)O
InChI
InChI=1S/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)
InChIKey
GLEOIKLQBZNKJZ-UHFFFAOYSA-N
Compound name
2-(pyrrolidine-2-carbonylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

230.09027 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.09755 151.1
[M+Na]+ 253.07949 153.5
[M-H]- 229.08299 148.4
[M+NH4]+ 248.12409 166.0
[M+K]+ 269.05343 152.5
[M+H-H2O]+ 213.08753 144.6
[M+HCOO]- 275.08847 166.3
[M+CH3COO]- 289.10412 183.3
[M+Na-2H]- 251.06494 149.3
[M]+ 230.08972 145.3
[M]- 230.09082 145.3
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