PubChemLite - Chebi:172755 (C28H20O14)

Structural Information

Molecular Formula

SMILES

C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)C(=O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O

InChI

InChI=1S/C28H20O14/c29-11-5-15(30)14-8-21(42-28(40)10-3-16(31)23(35)17(32)4-10)26(41-20(14)6-11)13-7-19(34)25(37)22-12(13)1-9(27(38)39)2-18(33)24(22)36/h1-7,21,26,29-32,34-35,37H,8H2,(H,33,36)(H,38,39)

InChIKey

RQTWDINIJYBFNS-UHFFFAOYSA-N

Compound name

1-[5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylic acid

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]+	581.09258	221.9
[M+Na]+	603.07452	222.3
[M-H]-	579.07802	217.8
[M+NH4]+	598.11912	221.3
[M+K]+	619.04846	205.7
[M+H-H2O]+	563.08256	205.3
[M+HCOO]-	625.08350	223.5
[M+CH3COO]-	639.09915	227.7
[M+Na-2H]-	601.05997	238.9
[M]+	580.08475	235.8
[M]-	580.08585	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.09258

221.9

[M+Na]+

603.07452

222.3

[M-H]-

579.07802

217.8

[M+NH4]+

598.11912

221.3

[M+K]+

619.04846

205.7

[M+H-H2O]+

563.08256

205.3

[M+HCOO]-

625.08350

223.5

[M+CH3COO]-

639.09915

227.7

[M+Na-2H]-

601.05997

238.9

[M]+

580.08475

235.8

[M]-

580.08585

235.8

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

Chebi:172755

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe