CID 15957666

[(2r,3s,5r)-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)-2-[(3-methylbutanoylamino)methyl]tetrahydrofuran-3-yl] 3-methylbutanoate

Structural Information

Molecular Formula
C19H28IN3O6
SMILES
CC(C)CC(=O)NC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)OC(=O)CC(C)C
InChI
InChI=1S/C19H28IN3O6/c1-10(2)5-15(24)21-8-14-13(29-17(25)6-11(3)4)7-16(28-14)23-9-12(20)18(26)22-19(23)27/h9-11,13-14,16H,5-8H2,1-4H3,(H,21,24)(H,22,26,27)/t13-,14+,16+/m0/s1
InChIKey
BEIAIWRFCNRNBT-SQWLQELKSA-N
Compound name
[(2R,3S,5R)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-2-[(3-methylbutanoylamino)methyl]oxolan-3-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

521.1023 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.10958 209.0
[M+Na]+ 544.09152 206.5
[M-H]- 520.09502 205.4
[M+NH4]+ 539.13612 211.8
[M+K]+ 560.06546 210.9
[M+H-H2O]+ 504.09956 197.0
[M+HCOO]- 566.10050 218.3
[M+CH3COO]- 580.11615 232.8
[M+Na-2H]- 542.07697 191.4
[M]+ 521.10175 209.1
[M]- 521.10285 209.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.