CID 23653

1,6-di-o-benzoylhexitol

Structural Information

Molecular Formula
C20H22O8
SMILES
C1=CC=C(C=C1)C(=O)OCC(C(C(C(COC(=O)C2=CC=CC=C2)O)O)O)O
InChI
InChI=1S/C20H22O8/c21-15(11-27-19(25)13-7-3-1-4-8-13)17(23)18(24)16(22)12-28-20(26)14-9-5-2-6-10-14/h1-10,15-18,21-24H,11-12H2
InChIKey
LDFVROHMRYBVGB-UHFFFAOYSA-N
Compound name
(6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

390.13147 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.138746 188.7
[M+Na]+ 413.120688 188.6
[M-H]- 389.124194 188.6
[M+NH4]+ 408.165293 195.4
[M+K]+ 429.094628 187.9
[M+H-H2O]+ 373.128730 180.4
[M+HCOO]- 435.129671 200.9
[M+CH3COO]- 449.145321 210.2
[M+Na-2H]- 411.106136 185.1
[M]+ 390.13092142 188.6
[M]- 390.13201858 188.6
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