CID 513052

Methyl 5-n-(5-bromouracil-1-yl)-5-doexy-2-o-(2-fluorobenzyl)-alpha.-d-xylofuranoside

Structural Information

Molecular Formula
C17H18BrFN2O6
SMILES
CO[C@@H]1[C@@H]([C@H]([C@H](O1)CN2C=C(C(=O)NC2=O)Br)O)OCC3=CC=CC=C3F
InChI
InChI=1S/C17H18BrFN2O6/c1-25-16-14(26-8-9-4-2-3-5-11(9)19)13(22)12(27-16)7-21-6-10(18)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
OESLTWHZHMCYKZ-CTASWTNQSA-N
Compound name
5-bromo-1-[[(2R,3S,4R,5S)-4-[(2-fluorophenyl)methoxy]-3-hydroxy-5-methoxyoxolan-2-yl]methyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.03323 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.04051 190.9
[M+Na]+ 467.02245 202.4
[M-H]- 443.02595 198.2
[M+NH4]+ 462.06705 200.9
[M+K]+ 482.99639 191.3
[M+H-H2O]+ 427.03049 187.6
[M+HCOO]- 489.03143 204.9
[M+CH3COO]- 503.04708 219.0
[M+Na-2H]- 465.00790 190.5
[M]+ 444.03268 211.5
[M]- 444.03378 211.5
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.