CID 3080379

128055-88-9

Structural Information

Molecular Formula
C13H17N5O5
SMILES
CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)OC
InChI
InChI=1S/C13H17N5O5/c1-18-10(19)4-8(17-13(18)22)11(20)16-9(12(21)23-2)3-7-5-14-6-15-7/h5-6,8-9H,3-4H2,1-2H3,(H,14,15)(H,16,20)(H,17,22)/t8-,9-/m0/s1
InChIKey
BDVBVBRMXRUAQS-IUCAKERBSA-N
Compound name
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.12296 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.130236 172.9
[M+Na]+ 346.112178 177.4
[M-H]- 322.115684 171.7
[M+NH4]+ 341.156783 181.1
[M+K]+ 362.086118 174.6
[M+H-H2O]+ 306.120220 163.6
[M+HCOO]- 368.121161 185.6
[M+CH3COO]- 382.136811 204.1
[M+Na-2H]- 344.097626 170.6
[M]+ 323.12241142 169.3
[M]- 323.12350858 169.3
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.