CID 445463

B-2-octylglucoside

Structural Information

Molecular Formula
C14H28O6
SMILES
CCCCCCCCO[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
InChI
InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-13-12(17)11(16)10(9-15)20-14(13)18/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKey
BVHPDIWLWHHJPD-RKQHYHRCSA-N
Compound name
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-octoxyoxane-2,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5126
Patents

292.1886 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.19588 170.4
[M+Na]+ 315.17782 174.1
[M-H]- 291.18132 168.2
[M+NH4]+ 310.22242 182.3
[M+K]+ 331.15176 172.4
[M+H-H2O]+ 275.18586 164.4
[M+HCOO]- 337.18680 183.0
[M+CH3COO]- 351.20245 195.3
[M+Na-2H]- 313.16327 169.6
[M]+ 292.18805 171.3
[M]- 292.18915 171.3
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