Quercitrin (C21H20O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O

InChI

InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1

InChIKey

OXGUCUVFOIWWQJ-HQBVPOQASA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Related CIDs

2D Structure

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	202.5
[M+Na]+	471.089778	209.9
[M-H]-	447.093284	207.2
[M+NH4]+	466.134383	205.3
[M+K]+	487.063718	210.1
[M+H-H2O]+	431.097820	193.4
[M+HCOO]-	493.098761	209.9
[M+CH3COO]-	507.114411	225.3
[M+Na-2H]-	469.075226	201.3
[M]+	448.10001142	204.9
[M]-	448.10110858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.107836

202.5

[M+Na]+

471.089778

209.9

[M-H]-

447.093284

207.2

[M+NH4]+

466.134383

205.3

[M+K]+

487.063718

210.1

[M+H-H2O]+

431.097820

193.4

[M+HCOO]-

493.098761

209.9

[M+CH3COO]-

507.114411

225.3

[M+Na-2H]-

469.075226

201.3

[M]+

448.10001142

204.9

[M]-

448.10110858

204.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Quercitrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe