CID 3011918

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

Structural Information

Molecular Formula
C23H20N2O6S4
SMILES
C1=CC=C2C(=C1)SC(S2)O[C@@H]3[C@H](O[C@H]([C@@H]3OC4SC5=CC=CC=C5S4)N6C=CC(=O)NC6=O)CO
InChI
InChI=1S/C23H20N2O6S4/c26-11-12-18(30-22-32-13-5-1-2-6-14(13)33-22)19(20(29-12)25-10-9-17(27)24-21(25)28)31-23-34-15-7-3-4-8-16(15)35-23/h1-10,12,18-20,22-23,26H,11H2,(H,24,27,28)/t12-,18-,19-,20-/m1/s1
InChIKey
IHWWTJMVLHEJIS-AJSUPXSGSA-N
Compound name
1-[(2R,3R,4R,5R)-3,4-bis(1,3-benzodithiol-2-yloxy)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

548.02045 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.02773 213.9
[M+Na]+ 571.00967 224.1
[M-H]- 547.01317 222.7
[M+NH4]+ 566.05427 222.9
[M+K]+ 586.98361 218.3
[M+H-H2O]+ 531.01771 214.9
[M+HCOO]- 593.01865 212.6
[M+CH3COO]- 607.03430 220.9
[M+Na-2H]- 568.99512 213.1
[M]+ 548.01990 218.0
[M]- 548.02100 218.0
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.