CID 131753070

Betavulgarin xyloside

Structural Information

Molecular Formula
C22H20O10
SMILES
COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4OC5C(C(C(CO5)O)O)O
InChI
InChI=1S/C22H20O10/c1-27-21-16-14(6-15-20(21)31-9-30-15)28-7-11(17(16)24)10-4-2-3-5-13(10)32-22-19(26)18(25)12(23)8-29-22/h2-7,12,18-19,22-23,25-26H,8-9H2,1H3
InChIKey
BKTIRNZJQRNCKX-UHFFFAOYSA-N
Compound name
9-methoxy-7-[2-(3,4,5-trihydroxyoxan-2-yl)oxyphenyl]-[1,3]dioxolo[4,5-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.10565 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.11293 198.4
[M+Na]+ 467.09487 205.9
[M-H]- 443.09837 209.6
[M+NH4]+ 462.13947 203.6
[M+K]+ 483.06881 208.2
[M+H-H2O]+ 427.10291 190.9
[M+HCOO]- 489.10385 208.8
[M+CH3COO]- 503.11950 207.6
[M+Na-2H]- 465.08032 200.4
[M]+ 444.10510 204.5
[M]- 444.10620 204.5
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

No patent data available for this compound.