CID 453118

133697-50-4

Structural Information

Molecular Formula
C25H27N3O5
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2CC[C@@H](O2)N3C=C(C(=NC3=O)N)COCC4=CC=CC=C4
InChI
InChI=1S/C25H27N3O5/c1-17-7-9-19(10-8-17)24(29)32-16-21-11-12-22(33-21)28-13-20(23(26)27-25(28)30)15-31-14-18-5-3-2-4-6-18/h2-10,13,21-22H,11-12,14-16H2,1H3,(H2,26,27,30)/t21-,22+/m0/s1
InChIKey
ALYIBNIGKFPGPD-FCHUYYIVSA-N
Compound name
[(2S,5R)-5-[4-amino-2-oxo-5-(phenylmethoxymethyl)pyrimidin-1-yl]oxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.19507 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.20235 208.7
[M+Na]+ 472.18429 213.9
[M-H]- 448.18779 219.0
[M+NH4]+ 467.22889 213.8
[M+K]+ 488.15823 210.1
[M+H-H2O]+ 432.19233 196.7
[M+HCOO]- 494.19327 226.6
[M+CH3COO]- 508.20892 232.7
[M+Na-2H]- 470.16974 206.5
[M]+ 449.19452 210.9
[M]- 449.19562 210.9
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.