CID 85305084

3'-glucosyl-2',4',6'-trihydroxyacetophenone

Structural Information

Molecular Formula
C14H18O9
SMILES
CC(=O)C1=C(C=C(C(=C1O)C2C(C(C(C(O2)CO)O)O)O)O)O
InChI
InChI=1S/C14H18O9/c1-4(16)8-5(17)2-6(18)9(11(8)20)14-13(22)12(21)10(19)7(3-15)23-14/h2,7,10,12-15,17-22H,3H2,1H3
InChIKey
IWMUXTZLTOTAQO-UHFFFAOYSA-N
Compound name
1-[2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

330.0951 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10238 171.8
[M+Na]+ 353.08432 178.0
[M-H]- 329.08782 170.8
[M+NH4]+ 348.12892 180.0
[M+K]+ 369.05826 176.5
[M+H-H2O]+ 313.09236 165.7
[M+HCOO]- 375.09330 180.7
[M+CH3COO]- 389.10895 199.5
[M+Na-2H]- 351.06977 168.5
[M]+ 330.09455 169.7
[M]- 330.09565 169.7
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