CID 131752176

Azaleatin 3-arabinoside

Structural Information

Molecular Formula

C₂₁H₂₀O₁₁

SMILES

COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)OC4C(C(C(CO4)O)O)O)O

InChI

InChI=1S/C21H20O11/c1-29-13-5-9(22)6-14-15(13)17(27)20(32-21-18(28)16(26)12(25)7-30-21)19(31-14)8-2-3-10(23)11(24)4-8/h2-6,12,16,18,21-26,28H,7H2,1H3

InChIKey

YBUCFCOHYGARIM-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 448.10056 Da
Monoisotopic Mass: 0.2
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]+	449.107836	200.7
[M+Na]+	471.089778	207.7
[M-H]-	447.093284	206.3
[M+NH4]+	466.134383	203.9
[M+K]+	487.063718	208.3
[M+H-H2O]+	431.097820	191.2
[M+HCOO]-	493.098761	209.7
[M+CH3COO]-	507.114411	225.1
[M+Na-2H]-	469.075226	200.7
[M]+	448.10001142	204.2
[M]-	448.10110858	204.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.