CID 46937067

(3z,5s,6r,7s,8r,8as)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

Structural Information

Molecular Formula
C15H28N2O4S
SMILES
CCCCCCCCN=C1N2[C@H](CS1)[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O
InChI
InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChIKey
HXWFEIXEWVGTGU-RGDJUOJXSA-N
Compound name
(5S,6R,7S,8R,8aS)-3-octylimino-1,5,6,7,8,8a-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

332.17697 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18425 177.4
[M+Na]+ 355.16619 181.5
[M-H]- 331.16969 175.2
[M+NH4]+ 350.21079 191.5
[M+K]+ 371.14013 176.6
[M+H-H2O]+ 315.17423 171.9
[M+HCOO]- 377.17517 185.6
[M+CH3COO]- 391.19082 205.4
[M+Na-2H]- 353.15164 173.5
[M]+ 332.17642 177.0
[M]- 332.17752 177.0
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