CID 5087647

1,5-anhydro-1-(5,7-dihydroxy-2-methyl-4-oxo-4h-1-benzopyran-6-yl)hexitol

Structural Information

Molecular Formula
C16H18O9
SMILES
CC1=CC(=O)C2=C(O1)C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O
InChI
InChI=1S/C16H18O9/c1-5-2-6(18)10-8(24-5)3-7(19)11(13(10)21)16-15(23)14(22)12(20)9(4-17)25-16/h2-3,9,12,14-17,19-23H,4H2,1H3
InChIKey
XTZWWMZDVUKEDJ-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

354.0951 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.10238 178.8
[M+Na]+ 377.08432 187.1
[M-H]- 353.08782 181.3
[M+NH4]+ 372.12892 186.7
[M+K]+ 393.05826 186.2
[M+H-H2O]+ 337.09236 171.9
[M+HCOO]- 399.09330 188.2
[M+CH3COO]- 413.10895 206.7
[M+Na-2H]- 375.06977 179.3
[M]+ 354.09455 180.0
[M]- 354.09565 180.0
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