CID 5274185

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

Structural Information

Molecular Formula
C30H30N4O6
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=CN4C)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C30H30N4O6/c1-18-6-10-20(11-7-18)28(35)38-17-25-24(40-29(36)21-12-8-19(2)9-13-21)15-26(39-25)34-16-22(27(31)32-30(34)37)23-5-4-14-33(23)3/h4-14,16,24-26H,15,17H2,1-3H3,(H2,31,32,37)/t24-,25+,26-/m0/s1
InChIKey
QQRRFMYHISPJQW-NXCFDTQHSA-N
Compound name
[(2R,3S,5S)-5-[4-amino-5-(1-methylpyrrol-2-yl)-2-oxopyrimidin-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

542.21655 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22383 229.9
[M+Na]+ 565.20577 235.4
[M-H]- 541.20927 243.6
[M+NH4]+ 560.25037 231.6
[M+K]+ 581.17971 232.0
[M+H-H2O]+ 525.21381 218.1
[M+HCOO]- 587.21475 245.9
[M+CH3COO]- 601.23040 251.7
[M+Na-2H]- 563.19122 221.8
[M]+ 542.21600 233.7
[M]- 542.21710 233.7
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.