PubChemLite - Schembl14087191 (C24H18O10)

Structural Information

Molecular Formula

SMILES

C1C2=C(C(=CC=C2)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)O)O)C(=O)C=C1C(=O)O

InChI

InChI=1S/C24H18O10/c25-14(10-32-17-4-1-3-12-7-13(23(28)29)8-15(26)21(12)17)11-33-18-5-2-6-19-22(18)16(27)9-20(34-19)24(30)31/h1-6,8-9,14,25H,7,10-11H2,(H,28,29)(H,30,31)

InChIKey

DMVKYSMMJVQZQA-UHFFFAOYSA-N

Compound name

5-[3-[(6-carboxy-8-oxo-5H-naphthalen-1-yl)oxy]-2-hydroxypropoxy]-4-oxochromene-2-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]+	467.09728	200.5
[M+Na]+	489.07922	205.9
[M-H]-	465.08272	205.7
[M+NH4]+	484.12382	206.1
[M+K]+	505.05316	205.7
[M+H-H2O]+	449.08726	191.0
[M+HCOO]-	511.08820	212.7
[M+CH3COO]-	525.10385	231.8
[M+Na-2H]-	487.06467	201.8
[M]+	466.08945	206.2
[M]-	466.09055	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.09728

200.5

[M+Na]+

489.07922

205.9

[M-H]-

465.08272

205.7

[M+NH4]+

484.12382

206.1

[M+K]+

505.05316

205.7

[M+H-H2O]+

449.08726

191.0

[M+HCOO]-

511.08820

212.7

[M+CH3COO]-

525.10385

231.8

[M+Na-2H]-

487.06467

201.8

[M]+

466.08945

206.2

[M]-

466.09055

206.2

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

Schembl14087191

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe