CID 489911

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

Structural Information

Molecular Formula
C16H20N2O8S
SMILES
C[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/C16H20N2O8S/c1-6-9(24-7(2)19)10(25-8(3)20)11-15(23-6)26-14-12(27-11)13(21)17(4)16(22)18(14)5/h6,9-11,15H,1-5H3/t6-,9-,10+,11+,15+/m0/s1
InChIKey
RQRPEXHMGQWUIK-SDUASXRISA-N
Compound name
[(1R,10R,11R,12S,13S)-11-acetyloxy-4,6,13-trimethyl-5,7-dioxo-2,14-dioxa-9-thia-4,6-diazatricyclo[8.4.0.03,8]tetradec-3(8)-en-12-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.09402 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10130 185.6
[M+Na]+ 423.08324 194.7
[M-H]- 399.08674 189.9
[M+NH4]+ 418.12784 194.3
[M+K]+ 439.05718 195.3
[M+H-H2O]+ 383.09128 178.3
[M+HCOO]- 445.09222 192.2
[M+CH3COO]- 459.10787 224.4
[M+Na-2H]- 421.06869 185.5
[M]+ 400.09347 194.9
[M]- 400.09457 194.9
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.