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]+ 324.13024 172.9
[M+Na]+ 346.11218 177.4
[M-H]- 322.11568 171.7
[M+NH4]+ 341.15678 181.1
[M+K]+ 362.08612 174.6
[M+H-H2O]+ 306.12022 163.6
[M+HCOO]- 368.12116 185.6
[M+CH3COO]- 382.13681 204.1
[M+Na-2H]- 344.09763 170.6
[M]+ 323.12241 169.3
[M]- 323.12351 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.