PubChemLite - Schembl28620871 (C22H22O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C2=C(C(=C1)O)C(=O)C=C(O2)C3=CC=CC=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

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

InChIKey

IOLBEAHZOMGAMR-PGPONNFDSA-N

Compound name

5-hydroxy-7-methoxy-2-phenyl-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.

Schembl28620871

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe