CID 489908

[(5ar,6s,7s,8r,9ar)-6,7-diacetoxy-1,3-dimethyl-2,4-dioxo-6,7,8,9a-tetrahydro-5ah-pyrano[[?]:[?]][1,4]oxathiino[[?]]pyrimidin-8-yl]methyl acetate

Structural Information

Molecular Formula
C18H22N2O10S
SMILES
CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@@H]2[C@H](O1)OC3=C(S2)C(=O)N(C(=O)N3C)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C18H22N2O10S/c1-7(21)26-6-10-11(27-8(2)22)12(28-9(3)23)13-17(29-10)30-16-14(31-13)15(24)19(4)18(25)20(16)5/h10-13,17H,6H2,1-5H3/t10-,11+,12+,13-,17-/m1/s1
InChIKey
AUBDHPNTIOXSOP-ZKPNFLFLSA-N
Compound name
[(1R,10R,11S,12S,13R)-11,12-diacetyloxy-4,6-dimethyl-5,7-dioxo-2,14-dioxa-9-thia-4,6-diazatricyclo[8.4.0.03,8]tetradec-3(8)-en-13-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.09952 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.10680 196.3
[M+Na]+ 481.08874 203.5
[M-H]- 457.09224 200.1
[M+NH4]+ 476.13334 202.1
[M+K]+ 497.06268 205.5
[M+H-H2O]+ 441.09678 188.8
[M+HCOO]- 503.09772 201.8
[M+CH3COO]- 517.11337 234.9
[M+Na-2H]- 479.07419 195.5
[M]+ 458.09897 207.8
[M]- 458.10007 207.8
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.