CID 15559961

1,3,6,7-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one

Structural Information

Molecular Formula
C19H18O11
SMILES
C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
InChI
InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2
InChIKey
CDYBOKJASDEORM-UHFFFAOYSA-N
Compound name
1,3,6,7-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

176
Patents

422.0849 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.09218 194.3
[M+Na]+ 445.07412 203.0
[M-H]- 421.07762 195.9
[M+NH4]+ 440.11872 198.9
[M+K]+ 461.04806 202.6
[M+H-H2O]+ 405.08216 186.3
[M+HCOO]- 467.08310 200.5
[M+CH3COO]- 481.09875 219.4
[M+Na-2H]- 443.05957 195.3
[M]+ 422.08435 197.2
[M]- 422.08545 197.2
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

No patent data available for this compound.