CID 515060

Diethyl 4,4'-{[({1-[(2r,5s)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}imino)methyl]imino}dibenzoate

Structural Information

Molecular Formula
C27H28N4O7S
SMILES
CCOC(=O)C1=CC=C(C=C1)N(C=NC2=NC(=O)N(C=C2)[C@@H]3CS[C@@H](O3)CO)C4=CC=C(C=C4)C(=O)OCC
InChI
InChI=1S/C27H28N4O7S/c1-3-36-25(33)18-5-9-20(10-6-18)31(21-11-7-19(8-12-21)26(34)37-4-2)17-28-22-13-14-30(27(35)29-22)23-16-39-24(15-32)38-23/h5-14,17,23-24,32H,3-4,15-16H2,1-2H3/t23-,24+/m0/s1
InChIKey
XFPIFFRFJRHPJS-BJKOFHAPSA-N
Compound name
ethyl 4-[4-ethoxycarbonyl-N-[[1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]iminomethyl]anilino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.16785 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.17513 230.1
[M+Na]+ 575.15707 233.1
[M-H]- 551.16057 241.9
[M+NH4]+ 570.20167 231.7
[M+K]+ 591.13101 231.3
[M+H-H2O]+ 535.16511 218.5
[M+HCOO]- 597.16605 244.6
[M+CH3COO]- 611.18170 253.3
[M+Na-2H]- 573.14252 226.9
[M]+ 552.16730 237.3
[M]- 552.16840 237.3
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.