PubChemLite - Schembl19429892 (C22H22O11)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O

InChI

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

InChIKey

GCLAFEGUXXHIFT-UHFFFAOYSA-N

Compound name

5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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	206.2
[M+Na]+	485.10542	218.1
[M+NH4]+	480.15002	208.6
[M+K]+	501.07936	216.3
[M-H]-	461.10892	210.3
[M+Na-2H]-	483.09087	206.6
[M]+	462.11565	208.7
[M]-	462.11675	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12348

206.2

[M+Na]+

485.10542

218.1

[M+NH4]+

480.15002

208.6

[M+K]+

501.07936

216.3

[M-H]-

461.10892

210.3

[M+Na-2H]-

483.09087

206.6

[M]+

462.11565

208.7

[M]-

462.11675

208.7

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

Schembl19429892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe