CID 3080390

L-prolinamide, n-((hexahydro-3-methyl-2,6-dioxo-4-pyrimidinyl)carbonyl)-l-histidyl-, (s)-, hydrate

Structural Information

Molecular Formula
C17H23N7O5
SMILES
CN1[C@@H](CC(=O)NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
InChI
InChI=1S/C17H23N7O5/c1-23-12(6-13(25)22-17(23)29)15(27)21-10(5-9-7-19-8-20-9)16(28)24-4-2-3-11(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,25,29)/t10-,11-,12-/m0/s1
InChIKey
OANIJWQNWHMDMC-SRVKXCTJSA-N
Compound name
(4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.17606 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18334 189.5
[M+Na]+ 428.16528 191.8
[M+NH4]+ 423.20988 189.1
[M+K]+ 444.13922 197.0
[M-H]- 404.16878 186.6
[M+Na-2H]- 426.15073 188.0
[M]+ 405.17551 187.6
[M]- 405.17661 187.6
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.