PubChemLite - 2'-hydroxyisoorientin (C21H20O12)

Structural Information

Molecular Formula

SMILES

C1=C(C(=CC(=C1O)O)O)C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O

InChI

InChI=1S/C21H20O12/c22-5-14-17(28)19(30)20(31)21(33-14)16-11(27)4-13-15(18(16)29)10(26)3-12(32-13)6-1-8(24)9(25)2-7(6)23/h1-4,14,17,19-25,27-31H,5H2

InChIKey

VGWBNVOKYXNHPW-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(2,4,5-trihydroxyphenyl)chromen-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]+	465.10278	206.9
[M+Na]+	487.08472	213.5
[M-H]-	463.08822	209.2
[M+NH4]+	482.12932	207.7
[M+K]+	503.05866	213.7
[M+H-H2O]+	447.09276	197.8
[M+HCOO]-	509.09370	211.2
[M+CH3COO]-	523.10935	227.0
[M+Na-2H]-	485.07017	230.6
[M]+	464.09495	207.9
[M]-	464.09605	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.10278

206.9

[M+Na]+

487.08472

213.5

[M-H]-

463.08822

209.2

[M+NH4]+

482.12932

207.7

[M+K]+

503.05866

213.7

[M+H-H2O]+

447.09276

197.8

[M+HCOO]-

509.09370

211.2

[M+CH3COO]-

523.10935

227.0

[M+Na-2H]-

485.07017

230.6

[M]+

464.09495

207.9

[M]-

464.09605

207.9

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

2'-hydroxyisoorientin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe