CID 3004619

Nsc658881

Structural Information

Molecular Formula
C25H25N3O10S
SMILES
CC(=O)OC[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)N2C(=O)C(=C(NC2=S)C3=CC=CC=C3)C#N)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C25H25N3O10S/c1-12(29)34-11-18-20(35-13(2)30)21(36-14(3)31)22(37-15(4)32)24(38-18)28-23(33)17(10-26)19(27-25(28)39)16-8-6-5-7-9-16/h5-9,18,20-22,24H,11H2,1-4H3,(H,27,39)/t18-,20-,21-,22-,24-/m0/s1
InChIKey
INYOIXCVZMSMGW-YTZISMEFSA-N
Compound name
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-(5-cyano-4-oxo-6-phenyl-2-sulfanylidene-1H-pyrimidin-3-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.12604 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.13332 226.0
[M+Na]+ 582.11526 232.0
[M-H]- 558.11876 230.3
[M+NH4]+ 577.15986 224.9
[M+K]+ 598.08920 230.7
[M+H-H2O]+ 542.12330 209.6
[M+HCOO]- 604.12424 229.8
[M+CH3COO]- 618.13989 254.3
[M+Na-2H]- 580.10071 219.1
[M]+ 559.12549 227.7
[M]- 559.12659 227.7
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.