CID 15957681

5-(3,3-dimethylbutynyl)-ara-u

Structural Information

Molecular Formula
C31H32N2O8
SMILES
CC1=CC=C(C=C1)C(=O)OC[C@@H]2[C@H]([C@@H]([C@@H](O2)N3C=C(C(=O)NC3=O)C#CC(C)(C)C)O)OC(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C31H32N2O8/c1-18-6-10-20(11-7-18)28(36)39-17-23-25(41-29(37)21-12-8-19(2)9-13-21)24(34)27(40-23)33-16-22(14-15-31(3,4)5)26(35)32-30(33)38/h6-13,16,23-25,27,34H,17H2,1-5H3,(H,32,35,38)/t23-,24+,25-,27-/m1/s1
InChIKey
MATADGHSITZMQM-SPGPFUFCSA-N
Compound name
[(2R,3S,4S,5R)-5-[5-(3,3-dimethylbut-1-ynyl)-2,4-dioxopyrimidin-1-yl]-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.2159 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.22318 236.8
[M+Na]+ 583.20512 244.0
[M-H]- 559.20862 241.4
[M+NH4]+ 578.24972 236.0
[M+K]+ 599.17906 238.3
[M+H-H2O]+ 543.21316 220.0
[M+HCOO]- 605.21410 242.1
[M+CH3COO]- 619.22975 249.9
[M+Na-2H]- 581.19057 228.9
[M]+ 560.21535 234.3
[M]- 560.21645 234.3
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.