CID 3080381

L-prolinamide, n-((hexahydro-1-ethyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-l-histidyl-, (s)-, hydrate

Structural Information

Molecular Formula
C18H25N7O5
SMILES
CCN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
InChI
InChI=1S/C18H25N7O5/c1-2-24-14(26)7-11(23-18(24)30)16(28)22-12(6-10-8-20-9-21-10)17(29)25-5-3-4-13(25)15(19)27/h8-9,11-13H,2-7H2,1H3,(H2,19,27)(H,20,21)(H,22,28)(H,23,30)/t11-,12-,13-/m0/s1
InChIKey
RUIPHNJSXWCPPW-AVGNSLFASA-N
Compound name
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-ethyl-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

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19898 195.8
[M+Na]+ 442.18092 196.8
[M-H]- 418.18442 196.5
[M+NH4]+ 437.22552 199.6
[M+K]+ 458.15486 193.6
[M+H-H2O]+ 402.18896 185.9
[M+HCOO]- 464.18990 204.7
[M+CH3COO]- 478.20555 225.6
[M+Na-2H]- 440.16637 187.8
[M]+ 419.19115 187.9
[M]- 419.19225 187.9
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.