CID 117551

25575-88-6

Structural Information

Molecular Formula
C12H16N4O4
SMILES
COC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]2CCC(=O)N2
InChI
InChI=1S/C12H16N4O4/c1-20-12(19)9(4-7-5-13-6-14-7)16-11(18)8-2-3-10(17)15-8/h5-6,8-9H,2-4H2,1H3,(H,13,14)(H,15,17)(H,16,18)/t8-,9-/m0/s1
InChIKey
OYBCNAPVAXUGLB-IUCAKERBSA-N
Compound name
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

280.11716 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.124436 163.4
[M+Na]+ 303.106378 167.0
[M-H]- 279.109884 163.5
[M+NH4]+ 298.150983 176.2
[M+K]+ 319.080318 165.0
[M+H-H2O]+ 263.114420 154.7
[M+HCOO]- 325.115361 179.6
[M+CH3COO]- 339.131011 193.6
[M+Na-2H]- 301.091826 161.2
[M]+ 280.11661142 159.5
[M]- 280.11770858 159.5
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