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

89
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

literature stripe

Patent stripe

patents stripe