PubChemLite - 4'-methoxypuerarin (C22H22O9)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O

InChI

InChI=1S/C22H22O9/c1-29-11-4-2-10(3-5-11)13-9-30-21-12(17(13)25)6-7-14(24)16(21)22-20(28)19(27)18(26)15(8-23)31-22/h2-7,9,15,18-20,22-24,26-28H,8H2,1H3/t15-,18-,19+,20-,22+/m1/s1

InChIKey

UWRLUNPRLSNXRR-PGPONNFDSA-N

Compound name

7-hydroxy-3-(4-methoxyphenyl)-8-[(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]+	431.13365	200.1
[M+Na]+	453.11559	207.2
[M-H]-	429.11909	206.6
[M+NH4]+	448.16019	204.8
[M+K]+	469.08953	206.1
[M+H-H2O]+	413.12363	190.7
[M+HCOO]-	475.12457	210.1
[M+CH3COO]-	489.14022	222.7
[M+Na-2H]-	451.10104	200.0
[M]+	430.12582	202.2
[M]-	430.12692	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.13365

200.1

[M+Na]+

453.11559

207.2

[M-H]-

429.11909

206.6

[M+NH4]+

448.16019

204.8

[M+K]+

469.08953

206.1

[M+H-H2O]+

413.12363

190.7

[M+HCOO]-

475.12457

210.1

[M+CH3COO]-

489.14022

222.7

[M+Na-2H]-

451.10104

200.0

[M]+

430.12582

202.2

[M]-

430.12692

202.2

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

4'-methoxypuerarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe