CID 22297291

Glucoemodin

Structural Information

Molecular Formula

C₂₁H₂₀O₁₀

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)OC4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C21H20O10/c1-7-2-9-14(11(23)3-7)18(27)15-10(16(9)25)4-8(5-12(15)24)30-21-20(29)19(28)17(26)13(6-22)31-21/h2-5,13,17,19-24,26,28-29H,6H2,1H3

InChIKey

UBVJENDWBOVRBS-UHFFFAOYSA-N

Compound name

1,8-dihydroxy-3-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 432.10565 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	433.112926	196.3
[M+Na]+	455.094868	203.7
[M-H]-	431.098374	198.5
[M+NH4]+	450.139473	203.0
[M+K]+	471.068808	202.1
[M+H-H2O]+	415.102910	188.7
[M+HCOO]-	477.103851	203.0
[M+CH3COO]-	491.119501	225.0
[M+Na-2H]-	453.080316	195.2
[M]+	432.10510142	197.5
[M]-	432.10619858	197.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe