CID 24963032

(1s,2r,3s,4r,5r)-2,3,4-trihydroxy-n-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

Structural Information

Molecular Formula
C15H28N2O4S
SMILES
CCCCCCCCNC(=S)N1[C@H]2CO[C@@H]1[C@@H]([C@H]([C@@H]2O)O)O
InChI
InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1
InChIKey
LFSNQOFOMJLHIW-MEBFFEOJSA-N
Compound name
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

332.17697 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18425 179.1
[M+Na]+ 355.16619 182.6
[M-H]- 331.16969 176.0
[M+NH4]+ 350.21079 192.5
[M+K]+ 371.14013 179.2
[M+H-H2O]+ 315.17423 174.1
[M+HCOO]- 377.17517 185.3
[M+CH3COO]- 391.19082 205.6
[M+Na-2H]- 353.15164 176.5
[M]+ 332.17642 180.2
[M]- 332.17752 180.2
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