PubChemLite - Isoorientin (C21H20O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

InChI

InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1

InChIKey

ODBRNZZJSYPIDI-VJXVFPJBSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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]+	449.10784	203.0
[M+Na]+	471.08978	214.4
[M+NH4]+	466.13438	205.0
[M+K]+	487.06372	213.6
[M-H]-	447.09328	206.2
[M+Na-2H]-	469.07523	202.3
[M]+	448.10001	205.1
[M]-	448.10111	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.10784

203.0

[M+Na]+

471.08978

214.4

[M+NH4]+

466.13438

205.0

[M+K]+

487.06372

213.6

[M-H]-

447.09328

206.2

[M+Na-2H]-

469.07523

202.3

[M]+

448.10001

205.1

[M]-

448.10111

205.1

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

Isoorientin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe