CID 5274201

[(2r,3s,5s)-5-[4-amino-2-oxo-5-(3-pyridyl)pyrimidin-1-yl]-3-(4-methylbenzoyl)oxy-tetrahydrofuran-2-yl]methyl 4-methylbenzoate

Structural Information

Molecular Formula
C30H28N4O6
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@H](O2)N3C=C(C(=NC3=O)N)C4=CN=CC=C4)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C30H28N4O6/c1-18-5-9-20(10-6-18)28(35)38-17-25-24(40-29(36)21-11-7-19(2)8-12-21)14-26(39-25)34-16-23(27(31)33-30(34)37)22-4-3-13-32-15-22/h3-13,15-16,24-26H,14,17H2,1-2H3,(H2,31,33,37)/t24-,25+,26-/m0/s1
InChIKey
IWQBJQKQFACQDU-NXCFDTQHSA-N
Compound name
[(2R,3S,5S)-5-(4-amino-2-oxo-5-pyridin-3-ylpyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.20087 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.20815 230.9
[M+Na]+ 563.19009 235.9
[M-H]- 539.19359 243.4
[M+NH4]+ 558.23469 230.2
[M+K]+ 579.16403 231.9
[M+H-H2O]+ 523.19813 216.9
[M+HCOO]- 585.19907 245.7
[M+CH3COO]- 599.21472 236.9
[M+Na-2H]- 561.17554 226.1
[M]+ 540.20032 233.0
[M]- 540.20142 233.0
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.