PubChemLite - 2-(3,4-dihydroxyphenyl)-8-beta-d-glucopyranosyl-5-hydroxy-7-methoxy-4h-1-benzopyran-4-one (C22H22O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O

InChI

InChI=1S/C22H22O11/c1-31-14-6-12(27)16-11(26)5-13(8-2-3-9(24)10(25)4-8)32-21(16)17(14)22-20(30)19(29)18(28)15(7-23)33-22/h2-6,15,18-20,22-25,27-30H,7H2,1H3

InChIKey

BRYZTZMVXZZLPD-UHFFFAOYSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[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]+	463.12348	207.0
[M+Na]+	485.10542	218.7
[M+NH4]+	480.15002	209.1
[M+K]+	501.07936	217.4
[M-H]-	461.10892	210.7
[M+Na-2H]-	483.09087	206.6
[M]+	462.11565	209.4
[M]-	462.11675	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12348

207.0

[M+Na]+

485.10542

218.7

[M+NH4]+

480.15002

209.1

[M+K]+

501.07936

217.4

[M-H]-

461.10892

210.7

[M+Na-2H]-

483.09087

206.6

[M]+

462.11565

209.4

[M]-

462.11675

209.4

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

2-(3,4-dihydroxyphenyl)-8-beta-d-glucopyranosyl-5-hydroxy-7-methoxy-4h-1-benzopyran-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe