CID 513051

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

Structural Information

Molecular Formula
C17H18ClFN2O6
SMILES
CO[C@@H]1[C@@H]([C@H]([C@H](O1)CN2C=C(C(=O)NC2=O)Cl)O)OCC3=CC=CC=C3F
InChI
InChI=1S/C17H18ClFN2O6/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
KSKHARGRAWVUST-CTASWTNQSA-N
Compound name
5-chloro-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

400.08374 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.09102 186.8
[M+Na]+ 423.07296 197.0
[M-H]- 399.07646 191.8
[M+NH4]+ 418.11756 195.4
[M+K]+ 439.04690 192.2
[M+H-H2O]+ 383.08100 177.5
[M+HCOO]- 445.08194 198.4
[M+CH3COO]- 459.09759 214.7
[M+Na-2H]- 421.05841 185.0
[M]+ 400.08319 191.3
[M]- 400.08429 191.3
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.