CID 13983973

3-(beta-d-glucopyranosyl)-4-hydroxyhexahydropyrimidine-2-thione

Structural Information

Molecular Formula
C10H18N2O6S
SMILES
C1CNC(=S)N(C1O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C10H18N2O6S/c13-3-4-6(15)7(16)8(17)9(18-4)12-5(14)1-2-11-10(12)19/h4-9,13-17H,1-3H2,(H,11,19)/t4-,5?,6-,7+,8-,9-/m1/s1
InChIKey
WUNLETPCGLIIRT-GIAYAJAUSA-N
Compound name
6-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.08856 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09584 166.6
[M+Na]+ 317.07778 170.9
[M-H]- 293.08128 162.6
[M+NH4]+ 312.12238 174.4
[M+K]+ 333.05172 166.6
[M+H-H2O]+ 277.08582 160.3
[M+HCOO]- 339.08676 167.2
[M+CH3COO]- 353.10241 188.3
[M+Na-2H]- 315.06323 162.7
[M]+ 294.08801 159.3
[M]- 294.08911 159.3
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.