CID 50312

Fiacitabine

Structural Information

Molecular Formula
C9H11FIN3O4
SMILES
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)I
InChI
InChI=1S/C9H11FIN3O4/c10-5-6(16)4(2-15)18-8(5)14-1-3(11)7(12)13-9(14)17/h1,4-6,8,15-16H,2H2,(H2,12,13,17)/t4-,5+,6-,8-/m1/s1
InChIKey
GIMSJJHKKXRFGV-BYPJNBLXSA-N
Compound name
4-amino-1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

88
References

3489
Patents

370.97784 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.98512 166.0
[M+Na]+ 393.96706 168.8
[M-H]- 369.97056 160.8
[M+NH4]+ 389.01166 174.5
[M+K]+ 409.94100 171.8
[M+H-H2O]+ 353.97510 154.5
[M+HCOO]- 415.97604 178.3
[M+CH3COO]- 429.99169 201.3
[M+Na-2H]- 391.95251 154.2
[M]+ 370.97729 161.3
[M]- 370.97839 161.3
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