CID 377340

Nsc658777

Structural Information

Molecular Formula
C16H22N2O8S
SMILES
CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N2CCC(=O)N=C2SC
InChI
InChI=1S/C16H22N2O8S/c1-8(19)24-11-7-23-15(18-6-5-12(22)17-16(18)27-4)14(26-10(3)21)13(11)25-9(2)20/h11,13-15H,5-7H2,1-4H3
InChIKey
AMBHRAQWYQTWTM-UHFFFAOYSA-N
Compound name
[4,5-diacetyloxy-6-(2-methylsulfanyl-6-oxo-4,5-dihydropyrimidin-3-yl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.10968 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.11696 187.8
[M+Na]+ 425.09890 192.0
[M-H]- 401.10240 191.6
[M+NH4]+ 420.14350 194.9
[M+K]+ 441.07284 192.7
[M+H-H2O]+ 385.10694 179.5
[M+HCOO]- 447.10788 195.2
[M+CH3COO]- 461.12353 219.6
[M+Na-2H]- 423.08435 183.3
[M]+ 402.10913 193.0
[M]- 402.11023 193.0
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.