CID 452741

3'-benzylamino-dt

Structural Information

Molecular Formula
C17H21N3O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NCC3=CC=CC=C3
InChI
InChI=1S/C17H21N3O4/c1-11-9-20(17(23)19-16(11)22)15-7-13(14(10-21)24-15)18-8-12-5-3-2-4-6-12/h2-6,9,13-15,18,21H,7-8,10H2,1H3,(H,19,22,23)/t13-,14+,15+/m0/s1
InChIKey
UIXPFAHXTKLMSQ-RRFJBIMHSA-N
Compound name
1-[(2R,4S,5S)-4-(benzylamino)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

331.1532 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.16048 176.8
[M+Na]+ 354.14242 184.2
[M-H]- 330.14592 182.6
[M+NH4]+ 349.18702 186.7
[M+K]+ 370.11636 179.6
[M+H-H2O]+ 314.15046 167.6
[M+HCOO]- 376.15140 194.9
[M+CH3COO]- 390.16705 206.5
[M+Na-2H]- 352.12787 177.7
[M]+ 331.15265 175.9
[M]- 331.15375 175.9
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.