CID 495568

Nsc659340

Structural Information

Molecular Formula
C23H25N3O8S
SMILES
CC(=O)O[C@H]1CO[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)N2C(NC(=C(C2=O)C#N)C3=CC=CC=C3)SC
InChI
InChI=1S/C23H25N3O8S/c1-12(27)32-17-11-31-22(20(34-14(3)29)19(17)33-13(2)28)26-21(30)16(10-24)18(25-23(26)35-4)15-8-6-5-7-9-15/h5-9,17,19-20,22-23,25H,11H2,1-4H3/t17-,19-,20-,22-,23?/m0/s1
InChIKey
DWQCQIFZMNXHBK-LHSUXJMYSA-N
Compound name
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(5-cyano-2-methylsulfanyl-4-oxo-6-phenyl-1,2-dihydropyrimidin-3-yl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.13623 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.14351 213.8
[M+Na]+ 526.12545 219.2
[M-H]- 502.12895 217.6
[M+NH4]+ 521.17005 215.1
[M+K]+ 542.09939 216.9
[M+H-H2O]+ 486.13349 197.9
[M+HCOO]- 548.13443 216.3
[M+CH3COO]- 562.15008 245.1
[M+Na-2H]- 524.11090 207.3
[M]+ 503.13568 211.8
[M]- 503.13678 211.8
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.