CID 170612

Aspartyl-proline

Structural Information

Molecular Formula
C9H14N2O5
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)N)C(=O)O
InChI
InChI=1S/C9H14N2O5/c10-5(4-7(12)13)8(14)11-3-1-2-6(11)9(15)16/h5-6H,1-4,10H2,(H,12,13)(H,15,16)/t5-,6-/m0/s1
InChIKey
UKGGPJNBONZZCM-WDSKDSINSA-N
Compound name
(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

5293
Patents

230.09027 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.09755 150.5
[M+Na]+ 253.07949 154.3
[M-H]- 229.08299 149.1
[M+NH4]+ 248.12409 166.2
[M+K]+ 269.05343 153.8
[M+H-H2O]+ 213.08753 144.2
[M+HCOO]- 275.08847 166.5
[M+CH3COO]- 289.10412 186.3
[M+Na-2H]- 251.06494 147.5
[M]+ 230.08972 146.0
[M]- 230.09082 146.0
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