CID 5274096

[(2r,3r,4r,5s)-5-(4-acetamido-5h-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]tetrahydrofuran-3-yl] acetate

Structural Information

Molecular Formula
C21H25BrN4O8
SMILES
CC(=O)NC1=NC=NC2=C1NC=C2[C@H]3[C@H]([C@@H]([C@H](O3)COC4(OC(=O)C(O4)(C)C)C)OC(=O)C)Br
InChI
InChI=1S/C21H25BrN4O8/c1-9(27)26-18-15-14(24-8-25-18)11(6-23-15)16-13(22)17(31-10(2)28)12(32-16)7-30-21(5)33-19(29)20(3,4)34-21/h6,8,12-13,16-17,23H,7H2,1-5H3,(H,24,25,26,27)/t12-,13-,16+,17-,21?/m1/s1
InChIKey
LKSQKYVAVCODMB-DKBZGRFVSA-N
Compound name
[(2R,3R,4R,5S)-5-(4-acetamido-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-bromo-2-[(2,4,4-trimethyl-5-oxo-1,3-dioxolan-2-yl)oxymethyl]oxolan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.0856 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.09288 206.6
[M+Na]+ 563.07482 216.6
[M-H]- 539.07832 217.9
[M+NH4]+ 558.11942 217.2
[M+K]+ 579.04876 211.2
[M+H-H2O]+ 523.08286 208.3
[M+HCOO]- 585.08380 218.4
[M+CH3COO]- 599.09945 239.6
[M+Na-2H]- 561.06027 205.7
[M]+ 540.08505 232.7
[M]- 540.08615 232.7
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.