CID 5272681

Furo[2,3-d]pyrimidin-2(3h)-one, 6-decyl-3-(2-deoxy-b-d-erythro-pentofuranosyl)-5-[4-[(trifluoroacetyl)amino]phenyl]-

Structural Information

Molecular Formula
C29H36F3N3O6
SMILES
CCCCCCCCCCC1=C(C2=CN(C(=O)N=C2O1)[C@H]3C[C@@H]([C@H](O3)CO)O)C4=CC=C(C=C4)NC(=O)C(F)(F)F
InChI
InChI=1S/C29H36F3N3O6/c1-2-3-4-5-6-7-8-9-10-22-25(18-11-13-19(14-12-18)33-27(38)29(30,31)32)20-16-35(28(39)34-26(20)41-22)24-15-21(37)23(17-36)40-24/h11-14,16,21,23-24,36-37H,2-10,15,17H2,1H3,(H,33,38)/t21-,23+,24+/m0/s1
InChIKey
DNNMWBFDJWSZPR-QPTUXGOLSA-N
Compound name
N-[4-[6-decyl-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxofuro[2,3-d]pyrimidin-5-yl]phenyl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

579.2556 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.26288 240.9
[M+Na]+ 602.24482 246.0
[M-H]- 578.24832 244.3
[M+NH4]+ 597.28942 242.2
[M+K]+ 618.21876 241.7
[M+H-H2O]+ 562.25286 229.8
[M+HCOO]- 624.25380 250.1
[M+CH3COO]- 638.26945 254.3
[M+Na-2H]- 600.23027 235.1
[M]+ 579.25505 244.8
[M]- 579.25615 244.8
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.