CID 453777

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

Structural Information

Molecular Formula
C24H27N3O8
SMILES
CCC(C)OCC1=CN(C(=O)NC1=O)[C@H]2CC([C@H](O2)COC(=O)C)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C24H27N3O8/c1-4-13(2)33-11-15-10-26(24(32)25-21(15)29)20-9-18(19(35-20)12-34-14(3)28)27-22(30)16-7-5-6-8-17(16)23(27)31/h5-8,10,13,18-20H,4,9,11-12H2,1-3H3,(H,25,29,32)/t13?,18?,19-,20-/m1/s1
InChIKey
ZWOAUVUMVRUBRM-QMKMHXBOSA-N
Compound name
[(2S,5R)-5-[5-(butan-2-yloxymethyl)-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

485.1798 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.18708 211.2
[M+Na]+ 508.16902 218.0
[M-H]- 484.17252 218.4
[M+NH4]+ 503.21362 216.8
[M+K]+ 524.14296 215.6
[M+H-H2O]+ 468.17706 202.7
[M+HCOO]- 530.17800 224.0
[M+CH3COO]- 544.19365 237.7
[M+Na-2H]- 506.15447 204.4
[M]+ 485.17925 217.2
[M]- 485.18035 217.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.