CID 5289024

179030-22-9

Structural Information

Molecular Formula
C8H13NO4S
SMILES
CC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
InChI
InChI=1S/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6-,7-,8-/m1/s1
InChIKey
DRHXTSWSUAJOJZ-FMDGEEDCSA-N
Compound name
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

214
Patents

219.05653 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.06381 144.1
[M+Na]+ 242.04575 152.5
[M-H]- 218.04925 144.3
[M+NH4]+ 237.09035 162.0
[M+K]+ 258.01969 150.4
[M+H-H2O]+ 202.05379 140.1
[M+HCOO]- 264.05473 154.4
[M+CH3COO]- 278.07038 178.9
[M+Na-2H]- 240.03120 144.9
[M]+ 219.05598 144.5
[M]- 219.05708 144.5
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

patents stripe