CID 9920984

Asparaginyl-proline

Structural Information

Molecular Formula
C9H15N3O4
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC(=O)N)N)C(=O)O
InChI
InChI=1S/C9H15N3O4/c10-5(4-7(11)13)8(14)12-3-1-2-6(12)9(15)16/h5-6H,1-4,10H2,(H2,11,13)(H,15,16)/t5-,6-/m0/s1
InChIKey
GADKFYNESXNRLC-WDSKDSINSA-N
Compound name
(2S)-1-[(2S)-2,4-diamino-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3957
Patents

229.10626 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.113536 151.5
[M+Na]+ 252.095478 154.9
[M-H]- 228.098984 150.9
[M+NH4]+ 247.140083 167.3
[M+K]+ 268.069418 154.5
[M+H-H2O]+ 212.103520 144.6
[M+HCOO]- 274.104461 169.2
[M+CH3COO]- 288.120111 191.2
[M+Na-2H]- 250.080926 148.2
[M]+ 229.10571142 145.5
[M]- 229.10680858 145.5
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