CID 3011916

2,4(1h,3h)-pyrimidinedione, 1-[3-o-(1,3-benzodithiol-2-yl)-b-d-ribofuranosyl]-

Structural Information

Molecular Formula
C16H16N2O6S2
SMILES
C1=CC=C2C(=C1)SC(S2)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=O)NC4=O)CO
InChI
InChI=1S/C16H16N2O6S2/c19-7-8-13(24-16-25-9-3-1-2-4-10(9)26-16)12(21)14(23-8)18-6-5-11(20)17-15(18)22/h1-6,8,12-14,16,19,21H,7H2,(H,17,20,22)/t8-,12-,13-,14-/m1/s1
InChIKey
CNKLBRJFEZUKPE-HKSFMPNISA-N
Compound name
1-[(2R,3R,4S,5R)-4-(1,3-benzodithiol-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.04498 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05226 183.8
[M+Na]+ 419.03420 193.3
[M-H]- 395.03770 189.7
[M+NH4]+ 414.07880 195.0
[M+K]+ 435.00814 188.5
[M+H-H2O]+ 379.04224 179.7
[M+HCOO]- 441.04318 190.3
[M+CH3COO]- 455.05883 193.2
[M+Na-2H]- 417.01965 181.1
[M]+ 396.04443 187.4
[M]- 396.04553 187.4
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.