CID 75253041

Isochinomin

Structural Information

Molecular Formula
C20H20O11
SMILES
COC1=C(C2=C(C(=C1)O)C(=O)C3=CC(=C(C=C3O2)O)O)C4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C20H20O11/c1-29-11-4-9(24)13-15(25)6-2-7(22)8(23)3-10(6)30-19(13)14(11)20-18(28)17(27)16(26)12(5-21)31-20/h2-4,12,16-18,20-24,26-28H,5H2,1H3
InChIKey
VXVIYGXUCPLQBI-UHFFFAOYSA-N
Compound name
1,6,7-trihydroxy-3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.10056 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.107836 198.0
[M+Na]+ 459.089778 206.7
[M-H]- 435.093284 200.7
[M+NH4]+ 454.134383 202.7
[M+K]+ 475.063718 206.8
[M+H-H2O]+ 419.097820 189.7
[M+HCOO]- 481.098761 205.4
[M+CH3COO]- 495.114411 223.7
[M+Na-2H]- 457.075226 199.0
[M]+ 436.10001142 202.8
[M]- 436.10110858 202.8
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

No patent data available for this compound.