CID 512633

1',5'-anhydro-2',3'-dideoxy-2'-(5-chlorouracil-1-yl)-d-arabino-hexitol

Structural Information

Molecular Formula
C10H13ClN2O5
SMILES
C1[C@@H](CO[C@@H]([C@H]1O)CO)N2C=C(C(=O)NC2=O)Cl
InChI
InChI=1S/C10H13ClN2O5/c11-6-2-13(10(17)12-9(6)16)5-1-7(15)8(3-14)18-4-5/h2,5,7-8,14-15H,1,3-4H2,(H,12,16,17)/t5-,7-,8+/m0/s1
InChIKey
SHHXJBIJJHZRJO-APQOSEDMSA-N
Compound name
5-chloro-1-[(3S,5S,6R)-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.0513 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05858 156.6
[M+Na]+ 299.04052 166.0
[M-H]- 275.04402 157.8
[M+NH4]+ 294.08512 167.8
[M+K]+ 315.01446 161.8
[M+H-H2O]+ 259.04856 149.7
[M+HCOO]- 321.04950 166.5
[M+CH3COO]- 335.06515 188.6
[M+Na-2H]- 297.02597 159.1
[M]+ 276.05075 155.9
[M]- 276.05185 155.9
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

No patent data available for this compound.