CID 5274193

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

Structural Information

Molecular Formula
C31H29N3O6
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=CC=CC=C4)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C31H29N3O6/c1-19-8-12-22(13-9-19)29(35)38-18-26-25(40-30(36)23-14-10-20(2)11-15-23)16-27(39-26)34-17-24(28(32)33-31(34)37)21-6-4-3-5-7-21/h3-15,17,25-27H,16,18H2,1-2H3,(H2,32,33,37)/t25-,26+,27-/m0/s1
InChIKey
WIUPTXGIHITPSU-VJGNERBWSA-N
Compound name
[(2R,3S,5S)-5-(4-amino-2-oxo-5-phenylpyrimidin-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

539.2056 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.21288 231.7
[M+Na]+ 562.19482 236.4
[M-H]- 538.19832 245.3
[M+NH4]+ 557.23942 232.5
[M+K]+ 578.16876 232.7
[M+H-H2O]+ 522.20286 218.3
[M+HCOO]- 584.20380 247.6
[M+CH3COO]- 598.21945 251.0
[M+Na-2H]- 560.18027 226.4
[M]+ 539.20505 233.8
[M]- 539.20615 233.8
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.