PubChemLite - 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1r,2r,3s,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one (C22H22O11)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)CO

InChI

InChI=1S/C22H22O11/c23-7-9-4-15(18(29)20(31)17(9)28)33-22-19(30)16-13(27)5-10(24)6-14(16)32-21(22)8-1-2-11(25)12(26)3-8/h1-3,5-6,9,15,17-18,20,23-29,31H,4,7H2/t9-,15-,17-,18+,20+/m1/s1

InChIKey

CIPXOJHYPOCFSV-RWGANMMZSA-N

Compound name

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]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	204.2
[M+Na]+	485.10542	210.3
[M-H]-	461.10892	206.5
[M+NH4]+	480.15002	206.9
[M+K]+	501.07936	209.0
[M+H-H2O]+	445.11346	195.3
[M+HCOO]-	507.11440	210.6
[M+CH3COO]-	521.13005	225.9
[M+Na-2H]-	483.09087	201.8
[M]+	462.11565	204.4
[M]-	462.11675	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.12348

204.2

[M+Na]+

485.10542

210.3

[M-H]-

461.10892

206.5

[M+NH4]+

480.15002

206.9

[M+K]+

501.07936

209.0

[M+H-H2O]+

445.11346

195.3

[M+HCOO]-

507.11440

210.6

[M+CH3COO]-

521.13005

225.9

[M+Na-2H]-

483.09087

201.8

[M]+

462.11565

204.4

[M]-

462.11675

204.4

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)-5,7-dihydroxy-3-[(1r,2r,3s,4r,5r)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexoxy]chromen-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe