CID 3080392

128056-17-7

Structural Information

Molecular Formula
C18H25N7O5
SMILES
CN1[C@@H](CC(=O)N(C1=O)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
InChI
InChI=1S/C18H25N7O5/c1-23-13(7-14(26)24(2)18(23)30)16(28)22-11(6-10-8-20-9-21-10)17(29)25-5-3-4-12(25)15(19)27/h8-9,11-13H,3-7H2,1-2H3,(H2,19,27)(H,20,21)(H,22,28)/t11-,12-,13-/m0/s1
InChIKey
JMERPGMNJOQQDF-AVGNSLFASA-N
Compound name
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1,3-dimethyl-2,6-dioxo-1,3-diazinane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.1917 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19898 196.6
[M+Na]+ 442.18092 198.9
[M-H]- 418.18442 198.9
[M+NH4]+ 437.22552 201.3
[M+K]+ 458.15486 196.3
[M+H-H2O]+ 402.18896 186.8
[M+HCOO]- 464.18990 206.9
[M+CH3COO]- 478.20555 228.8
[M+Na-2H]- 440.16637 188.2
[M]+ 419.19115 190.9
[M]- 419.19225 190.9
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.