PubChemLite - Schembl15509870 (C21H24O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(C(=O)C2=C(C(=C(C=C2)O)C3C(C(C(C(O3)CO)O)O)O)O)O)O)O

InChI

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

InChIKey

LNVWGAALAQOWHF-UHFFFAOYSA-N

Compound name

3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-2-hydroxypropan-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	201.9
[M+Na]+	475.12109	204.7
[M-H]-	451.12459	201.1
[M+NH4]+	470.16569	202.9
[M+K]+	491.09503	203.9
[M+H-H2O]+	435.12913	193.6
[M+HCOO]-	497.13007	205.9
[M+CH3COO]-	511.14572	221.8
[M+Na-2H]-	473.10654	195.4
[M]+	452.13132	199.1
[M]-	452.13242	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.13915

201.9

[M+Na]+

475.12109

204.7

[M-H]-

451.12459

201.1

[M+NH4]+

470.16569

202.9

[M+K]+

491.09503

203.9

[M+H-H2O]+

435.12913

193.6

[M+HCOO]-

497.13007

205.9

[M+CH3COO]-

511.14572

221.8

[M+Na-2H]-

473.10654

195.4

[M]+

452.13132

199.1

[M]-

452.13242

199.1

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

Schembl15509870

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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