CID 11507040

(3ar,5r,6s,7r,7ar)-5-(hydroxymethyl)-2-propyl-5,6,7,7a-tetrahydro-3ah-pyrano[3,2-d][1,3]thiazole-6,7-diol

Structural Information

Molecular Formula
C10H17NO4S
SMILES
CCCC1=N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
InChI
InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1
InChIKey
QWOPEBCGKASVQP-QXOHVQIXSA-N
Compound name
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-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

2
References

94
Patents

247.08783 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.09511 153.0
[M+Na]+ 270.07705 160.4
[M-H]- 246.08055 152.8
[M+NH4]+ 265.12165 169.7
[M+K]+ 286.05099 157.9
[M+H-H2O]+ 230.08509 148.5
[M+HCOO]- 292.08603 162.5
[M+CH3COO]- 306.10168 184.9
[M+Na-2H]- 268.06250 152.8
[M]+ 247.08728 154.0
[M]- 247.08838 154.0
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.