CID 453837

141684-46-0

Structural Information

Molecular Formula
C12H15N3O8S
SMILES
CC1=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/C12H15N3O8S/c1-5-2-15(11(19)14-9(5)18)10-8(17)12(7(3-16)22-10)6(13)4-24(20,21)23-12/h2,4,7-8,10,16-17H,3,13H2,1H3,(H,14,18,19)/t7-,8+,10-,12?/m1/s1
InChIKey
LFLRCVNDBZSHNA-MMCBPDPTSA-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]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

361.05798 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.06526 170.4
[M+Na]+ 384.04720 182.0
[M-H]- 360.05070 175.9
[M+NH4]+ 379.09180 184.1
[M+K]+ 400.02114 180.1
[M+H-H2O]+ 344.05524 167.4
[M+HCOO]- 406.05618 182.7
[M+CH3COO]- 420.07183 204.8
[M+Na-2H]- 382.03265 172.1
[M]+ 361.05743 174.9
[M]- 361.05853 174.9
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.