CID 507243

Chembl145868

Structural Information

Molecular Formula
C17H15ClN2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)C4=CC=C(C=C4)Cl)CO)O
InChI
InChI=1S/C17H15ClN2O5/c18-11-3-1-9(2-4-11)13-5-10-7-20(17(23)19-16(10)25-13)15-6-12(22)14(8-21)24-15/h1-5,7,12,14-15,21-22H,6,8H2/t12-,14+,15+/m0/s1
InChIKey
RHYTZFFQLDUOIS-NWANDNLSSA-N
Compound name
6-(4-chlorophenyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]furo[2,3-d]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

362.06696 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.07424 180.0
[M+Na]+ 385.05618 191.7
[M-H]- 361.05968 188.6
[M+NH4]+ 380.10078 191.7
[M+K]+ 401.03012 187.7
[M+H-H2O]+ 345.06422 173.2
[M+HCOO]- 407.06516 193.3
[M+CH3COO]- 421.08081 191.6
[M+Na-2H]- 383.04163 180.4
[M]+ 362.06641 186.2
[M]- 362.06751 186.2
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