CID 13846551

Xanthotoxol glucoside

Structural Information

Molecular Formula
C17H16O9
SMILES
C1=CC(=O)OC2=C(C3=C(C=CO3)C=C21)OC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C17H16O9/c18-6-9-11(20)12(21)13(22)17(24-9)26-16-14-8(3-4-23-14)5-7-1-2-10(19)25-15(7)16/h1-5,9,11-13,17-18,20-22H,6H2
InChIKey
CXQMYXUCGMYFCD-UHFFFAOYSA-N
Compound name
9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

364.07944 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.08672 176.0
[M+Na]+ 387.06866 185.3
[M-H]- 363.07216 182.8
[M+NH4]+ 382.11326 185.9
[M+K]+ 403.04260 185.6
[M+H-H2O]+ 347.07670 170.0
[M+HCOO]- 409.07764 189.2
[M+CH3COO]- 423.09329 208.3
[M+Na-2H]- 385.05411 180.3
[M]+ 364.07889 181.8
[M]- 364.07999 181.8
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