CID 448173

78617-12-6

Structural Information

Molecular Formula
C13H26O6
SMILES
CCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C13H26O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13-/m1/s1
InChIKey
NIDYWHLDTIVRJT-UJPOAAIJSA-N
Compound name
(2R,3R,4S,5S,6R)-2-heptoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3483
Patents

278.17294 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18022 166.0
[M+Na]+ 301.16216 170.1
[M-H]- 277.16566 164.0
[M+NH4]+ 296.20676 178.4
[M+K]+ 317.13610 168.6
[M+H-H2O]+ 261.17020 160.1
[M+HCOO]- 323.17114 178.9
[M+CH3COO]- 337.18679 192.3
[M+Na-2H]- 299.14761 165.7
[M]+ 278.17239 166.5
[M]- 278.17349 166.5
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