CID 489907

(5ar,6s,7s,8r,9ar)-6,7-dihydroxy-8-(hydroxymethyl)-1,3-dimethyl-6,7,8,9a-tetrahydro-5ah-pyrano[[?]:[?]][1,4]oxathiino[[?]]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H16N2O7S
SMILES
CN1C2=C(C(=O)N(C1=O)C)S[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3O2)CO)O)O
InChI
InChI=1S/C12H16N2O7S/c1-13-9(18)8-10(14(2)12(13)19)21-11-7(22-8)6(17)5(16)4(3-15)20-11/h4-7,11,15-17H,3H2,1-2H3/t4-,5-,6+,7-,11-/m1/s1
InChIKey
KMPJMEAQCFYRQY-RVSAECAKSA-N
Compound name
(1R,10R,11S,12S,13R)-11,12-dihydroxy-13-(hydroxymethyl)-4,6-dimethyl-2,14-dioxa-9-thia-4,6-diazatricyclo[8.4.0.03,8]tetradec-3(8)-ene-5,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.0678 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07508 170.4
[M+Na]+ 355.05702 180.3
[M-H]- 331.06052 171.1
[M+NH4]+ 350.10162 180.3
[M+K]+ 371.03096 178.6
[M+H-H2O]+ 315.06506 164.1
[M+HCOO]- 377.06600 175.4
[M+CH3COO]- 391.08165 204.7
[M+Na-2H]- 353.04247 172.4
[M]+ 332.06725 174.5
[M]- 332.06835 174.5
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.