PubChemLite - Schembl12555402 (C21H24O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C(=C2O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O

InChI

InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2

InChIKey

VCPUQYKWJRESOC-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-1-[2,4,6-trihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-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]+	453.13915	203.1
[M+Na]+	475.12109	207.0
[M-H]-	451.12459	202.6
[M+NH4]+	470.16569	204.4
[M+K]+	491.09503	205.6
[M+H-H2O]+	435.12913	194.7
[M+HCOO]-	497.13007	208.0
[M+CH3COO]-	511.14572	222.3
[M+Na-2H]-	473.10654	197.0
[M]+	452.13132	201.3
[M]-	452.13242	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13915

203.1

[M+Na]+

475.12109

207.0

[M-H]-

451.12459

202.6

[M+NH4]+

470.16569

204.4

[M+K]+

491.09503

205.6

[M+H-H2O]+

435.12913

194.7

[M+HCOO]-

497.13007

208.0

[M+CH3COO]-

511.14572

222.3

[M+Na-2H]-

473.10654

197.0

[M]+

452.13132

201.3

[M]-

452.13242

201.3

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

Schembl12555402

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe