CID 5318045

(2r,3r,4s,5s,6r)-2-[(z)-hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C12H22O6
SMILES
CC/C=C\CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C12H22O6/c1-2-3-4-5-6-17-12-11(16)10(15)9(14)8(7-13)18-12/h3-4,8-16H,2,5-7H2,1H3/b4-3-/t8-,9-,10+,11-,12-/m1/s1
InChIKey
OZIPFYKAIOOVEJ-ODWUMMNUSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[(Z)-hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

262.14163 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.14891 160.4
[M+Na]+ 285.13085 165.3
[M-H]- 261.13435 158.7
[M+NH4]+ 280.17545 173.5
[M+K]+ 301.10479 163.4
[M+H-H2O]+ 245.13889 154.9
[M+HCOO]- 307.13983 173.9
[M+CH3COO]- 321.15548 187.9
[M+Na-2H]- 283.11630 160.6
[M]+ 262.14108 159.8
[M]- 262.14218 159.8
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