CID 22796725

Benzylidene-d-glucitol

Structural Information

Molecular Formula
C13H18O6
SMILES
C1=CC=C(C=C1)/C=C(/[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)\O
InChI
InChI=1S/C13H18O6/c14-7-10(16)12(18)13(19)11(17)9(15)6-8-4-2-1-3-5-8/h1-6,10-19H,7H2/b9-6-/t10-,11+,12-,13-/m1/s1
InChIKey
HZVFRKSYUGFFEJ-ABIPOCLWSA-N
Compound name
(Z,2R,3R,4S,5R)-7-phenylhept-6-ene-1,2,3,4,5,6-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

270.11035 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11763 162.0
[M+Na]+ 293.09957 167.2
[M+NH4]+ 288.14417 164.9
[M+K]+ 309.07351 167.3
[M-H]- 269.10307 157.5
[M+Na-2H]- 291.08502 161.2
[M]+ 270.10980 160.6
[M]- 270.11090 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe