CID 6325048

1,8,9-trihydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one

Structural Information

Molecular Formula
C21H18O12
SMILES
C1=C(C=C2C(=C1O)C3=C(C4=CC(=C(C=C4O3)O)O)C(=O)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C21H18O12/c22-5-13-16(26)17(27)18(28)21(33-13)30-6-1-10(25)15-12(2-6)32-20(29)14-7-3-8(23)9(24)4-11(7)31-19(14)15/h1-4,13,16-18,21-28H,5H2/t13-,16-,17+,18-,21-/m1/s1
InChIKey
HKFFFIWYFPSUML-GUFUGUNKSA-N
Compound name
1,8,9-trihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.07983 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.08711 199.8
[M+Na]+ 485.06905 209.4
[M-H]- 461.07255 205.1
[M+NH4]+ 480.11365 204.8
[M+K]+ 501.04299 210.9
[M+H-H2O]+ 445.07709 193.0
[M+HCOO]- 507.07803 207.7
[M+CH3COO]- 521.09368 208.2
[M+Na-2H]- 483.05450 202.5
[M]+ 462.07928 208.1
[M]- 462.08038 208.1
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.