PubChemLite - Sieboldin (C21H24O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CCC(=O)C2=C(C=C(C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O)O)O

InChI

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

InChIKey

XJHMLSKQZFKMLL-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-1-[2,6-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]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	201.6
[M+Na]+	475.12109	205.1
[M-H]-	451.12459	202.1
[M+NH4]+	470.16569	203.3
[M+K]+	491.09503	204.1
[M+H-H2O]+	435.12913	192.8
[M+HCOO]-	497.13007	208.0
[M+CH3COO]-	511.14572	222.1
[M+Na-2H]-	473.10654	196.7
[M]+	452.13132	201.0
[M]-	452.13242	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13915

201.6

[M+Na]+

475.12109

205.1

[M-H]-

451.12459

202.1

[M+NH4]+

470.16569

203.3

[M+K]+

491.09503

204.1

[M+H-H2O]+

435.12913

192.8

[M+HCOO]-

497.13007

208.0

[M+CH3COO]-

511.14572

222.1

[M+Na-2H]-

473.10654

196.7

[M]+

452.13132

201.0

[M]-

452.13242

201.0

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

Sieboldin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe