CID 656917

Heptyl 1-thiohexopyranoside

Structural Information

Molecular Formula
C13H26O5S
SMILES
CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChIKey
HPEGNLMTTNTJSP-LBELIVKGSA-N
Compound name
(2S,3R,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

2471
Patents

294.1501 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15738 168.3
[M+Na]+ 317.13932 172.0
[M-H]- 293.14282 166.0
[M+NH4]+ 312.18392 180.5
[M+K]+ 333.11326 168.7
[M+H-H2O]+ 277.14736 162.6
[M+HCOO]- 339.14830 175.9
[M+CH3COO]- 353.16395 193.7
[M+Na-2H]- 315.12477 165.5
[M]+ 294.14955 169.4
[M]- 294.15065 169.4
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