CID 513053

Methyl 5-deoxy-2-o-(2-fluorobenzyl)-5-n-(5-iodouracil-1-yl)-.alpha.-d-xylofuranoside

Structural Information

Molecular Formula
C17H18FIN2O6
SMILES
CO[C@@H]1[C@@H]([C@H]([C@H](O1)CN2C=C(C(=O)NC2=O)I)O)OCC3=CC=CC=C3F
InChI
InChI=1S/C17H18FIN2O6/c1-25-16-14(26-8-9-4-2-3-5-10(9)18)13(22)12(27-16)7-21-6-11(19)15(23)20-17(21)24/h2-6,12-14,16,22H,7-8H2,1H3,(H,20,23,24)/t12-,13+,14-,16+/m1/s1
InChIKey
PPLVSDMHXJGODJ-CTASWTNQSA-N
Compound name
1-[[(2R,3S,4R,5S)-4-[(2-fluorophenyl)methoxy]-3-hydroxy-5-methoxyoxolan-2-yl]methyl]-5-iodopyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

492.01935 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.02663 194.3
[M+Na]+ 515.00857 196.2
[M-H]- 491.01207 191.9
[M+NH4]+ 510.05317 198.0
[M+K]+ 530.98251 198.4
[M+H-H2O]+ 475.01661 180.8
[M+HCOO]- 537.01755 205.3
[M+CH3COO]- 551.03320 220.5
[M+Na-2H]- 512.99402 181.1
[M]+ 492.01880 193.7
[M]- 492.01990 193.7
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.