CID 507244

Chembl359446

Structural Information

Molecular Formula
C17H15BrN2O5
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C3C=C(OC3=NC2=O)C4=CC=C(C=C4)Br)CO)O
InChI
InChI=1S/C17H15BrN2O5/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
CJVPBSWJQFUILW-NWANDNLSSA-N
Compound name
6-(4-bromophenyl)-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

406.01642 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.02370 185.3
[M+Na]+ 429.00564 198.2
[M-H]- 405.00914 196.2
[M+NH4]+ 424.05024 198.4
[M+K]+ 444.97958 188.9
[M+H-H2O]+ 389.01368 184.9
[M+HCOO]- 451.01462 201.2
[M+CH3COO]- 465.03027 198.2
[M+Na-2H]- 426.99109 187.0
[M]+ 406.01587 207.5
[M]- 406.01697 207.5
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