CID 6481571

5-(benzylamino-methyl)-1-(4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C17H21N3O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CNCC3=CC=CC=C3)CO)O
InChI
InChI=1S/C17H21N3O5/c21-10-14-13(22)6-15(25-14)20-9-12(16(23)19-17(20)24)8-18-7-11-4-2-1-3-5-11/h1-5,9,13-15,18,21-22H,6-8,10H2,(H,19,23,24)/t13-,14+,15+/m0/s1
InChIKey
GEKRYJRJEITDRX-RRFJBIMHSA-N
Compound name
5-[(benzylamino)methyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.14813 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15541 179.2
[M+Na]+ 370.13735 185.8
[M-H]- 346.14085 183.7
[M+NH4]+ 365.18195 187.6
[M+K]+ 386.11129 181.2
[M+H-H2O]+ 330.14539 170.0
[M+HCOO]- 392.14633 195.9
[M+CH3COO]- 406.16198 206.8
[M+Na-2H]- 368.12280 179.9
[M]+ 347.14758 177.9
[M]- 347.14868 177.9
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.