CID 5274209

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

Structural Information

Molecular Formula
C28H29N3O6
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H](C[C@H](O2)N3C=C(C(=NC3=O)N)C4CC4)OC(=O)C5=CC=C(C=C5)C
InChI
InChI=1S/C28H29N3O6/c1-16-3-7-19(8-4-16)26(32)35-15-23-22(37-27(33)20-9-5-17(2)6-10-20)13-24(36-23)31-14-21(18-11-12-18)25(29)30-28(31)34/h3-10,14,18,22-24H,11-13,15H2,1-2H3,(H2,29,30,34)/t22-,23+,24-/m0/s1
InChIKey
YOUDTARJYOQRQC-VXNXHJTFSA-N
Compound name
[(2R,3S,5S)-5-(4-amino-5-cyclopropyl-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

503.20563 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.21291 218.8
[M+Na]+ 526.19485 225.7
[M-H]- 502.19835 232.4
[M+NH4]+ 521.23945 217.7
[M+K]+ 542.16879 221.2
[M+H-H2O]+ 486.20289 208.4
[M+HCOO]- 548.20383 235.5
[M+CH3COO]- 562.21948 245.2
[M+Na-2H]- 524.18030 213.6
[M]+ 503.20508 224.0
[M]- 503.20618 224.0
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.