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]+ 445.112926 198.4
[M+Na]+ 467.094868 205.9
[M-H]- 443.098374 209.6
[M+NH4]+ 462.139473 203.6
[M+K]+ 483.068808 208.2
[M+H-H2O]+ 427.102910 190.9
[M+HCOO]- 489.103851 208.8
[M+CH3COO]- 503.119501 207.6
[M+Na-2H]- 465.080316 200.4
[M]+ 444.10510142 204.5
[M]- 444.10619858 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.