CID 50313

Fialuridine

Structural Information

Molecular Formula
C9H10FIN2O5
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)I
InChI
InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1
InChIKey
IPVFGAYTKQKGBM-BYPJNBLXSA-N
Compound name
1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

179
References

7475
Patents

371.96185 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.96913 161.2
[M+Na]+ 394.95107 164.5
[M-H]- 370.95457 155.2
[M+NH4]+ 389.99567 169.6
[M+K]+ 410.92501 167.2
[M+H-H2O]+ 354.95911 150.3
[M+HCOO]- 416.96005 172.2
[M+CH3COO]- 430.97570 196.2
[M+Na-2H]- 392.93652 149.9
[M]+ 371.96130 157.2
[M]- 371.96240 157.2
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