CID 454467

141684-50-6

Structural Information

Molecular Formula
C11H13N3O8S
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H](C3([C@H](O2)CO)C(=CS(=O)(=O)O3)N)O
InChI
InChI=1S/C11H13N3O8S/c12-5-4-23(19,20)22-11(5)6(3-15)21-9(8(11)17)14-2-1-7(16)13-10(14)18/h1-2,4,6,8-9,15,17H,3,12H2,(H,13,16,18)/t6-,8+,9-,11?/m1/s1
InChIKey
YQIJJMWYEVHPQN-MNYIIIIRSA-N
Compound name
1-[(6R,8R,9R)-4-amino-9-hydroxy-6-(hydroxymethyl)-2,2-dioxo-1,7-dioxa-2lambda6-thiaspiro[4.4]non-3-en-8-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.04233 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.04961 166.3
[M+Na]+ 370.03155 177.6
[M-H]- 346.03505 171.6
[M+NH4]+ 365.07615 180.3
[M+K]+ 386.00549 175.9
[M+H-H2O]+ 330.03959 163.1
[M+HCOO]- 392.04053 179.1
[M+CH3COO]- 406.05618 200.4
[M+Na-2H]- 368.01700 168.9
[M]+ 347.04178 170.0
[M]- 347.04288 170.0
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.