CID 6481573

Schembl1665228

Structural Information

Molecular Formula
C17H20N2O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)COCC3=CC=CC=C3)CO)O
InChI
InChI=1S/C17H20N2O6/c20-8-14-13(21)6-15(25-14)19-7-12(16(22)18-17(19)23)10-24-9-11-4-2-1-3-5-11/h1-5,7,13-15,20-21H,6,8-10H2,(H,18,22,23)/t13-,14+,15+/m0/s1
InChIKey
GQDUJQWJZIRFKA-RRFJBIMHSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(phenylmethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

348.13214 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.13942 177.9
[M+Na]+ 371.12136 185.2
[M-H]- 347.12486 182.4
[M+NH4]+ 366.16596 186.5
[M+K]+ 387.09530 181.3
[M+H-H2O]+ 331.12940 168.9
[M+HCOO]- 393.13034 193.8
[M+CH3COO]- 407.14599 203.7
[M+Na-2H]- 369.10681 178.1
[M]+ 348.13159 178.6
[M]- 348.13269 178.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe