CID 453778

[(2s,3s,5r)-5-[5-(decoxymethyl)-2,4-dioxo-pyrimidin-1-yl]-3-(1,3-dioxoisoindolin-2-yl)tetrahydrofuran-2-yl]methyl acetate

Structural Information

Molecular Formula
C30H39N3O8
SMILES
CCCCCCCCCCOCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)C)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C30H39N3O8/c1-3-4-5-6-7-8-9-12-15-39-18-21-17-32(30(38)31-27(21)35)26-16-24(25(41-26)19-40-20(2)34)33-28(36)22-13-10-11-14-23(22)29(33)37/h10-11,13-14,17,24-26H,3-9,12,15-16,18-19H2,1-2H3,(H,31,35,38)/t24-,25+,26+/m0/s1
InChIKey
FBZHQGAYVZDJOM-JIMJEQGWSA-N
Compound name
[(2S,3S,5R)-5-[5-(decoxymethyl)-2,4-dioxopyrimidin-1-yl]-3-(1,3-dioxoisoindol-2-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

569.27374 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.28102 237.1
[M+Na]+ 592.26296 241.3
[M-H]- 568.26646 242.9
[M+NH4]+ 587.30756 239.2
[M+K]+ 608.23690 237.2
[M+H-H2O]+ 552.27100 227.2
[M+HCOO]- 614.27194 248.6
[M+CH3COO]- 628.28759 253.5
[M+Na-2H]- 590.24841 228.3
[M]+ 569.27319 245.3
[M]- 569.27429 245.3
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.