PubChemLite - 3-(2,4-dibenzyloxyphenoxy)-5,7-dihydroxy-4-oxo-chromene-2-carboxylic acid (C30H22O9)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC(=C(C=C2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C(=O)O)OCC5=CC=CC=C5

InChI

InChI=1S/C30H22O9/c31-20-13-22(32)26-25(14-20)39-29(30(34)35)28(27(26)33)38-23-12-11-21(36-16-18-7-3-1-4-8-18)15-24(23)37-17-19-9-5-2-6-10-19/h1-15,31-32H,16-17H2,(H,34,35)

InChIKey

XXHQUDQIGAKBFA-UHFFFAOYSA-N

Compound name

3-[2,4-bis(phenylmethoxy)phenoxy]-5,7-dihydroxy-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]+	527.13368	223.7
[M+Na]+	549.11562	229.4
[M-H]-	525.11912	234.4
[M+NH4]+	544.16022	225.3
[M+K]+	565.08956	227.5
[M+H-H2O]+	509.12366	210.6
[M+HCOO]-	571.12460	239.0
[M+CH3COO]-	585.14025	241.4
[M+Na-2H]-	547.10107	224.8
[M]+	526.12585	229.3
[M]-	526.12695	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.13368

223.7

[M+Na]+

549.11562

229.4

[M-H]-

525.11912

234.4

[M+NH4]+

544.16022

225.3

[M+K]+

565.08956

227.5

[M+H-H2O]+

509.12366

210.6

[M+HCOO]-

571.12460

239.0

[M+CH3COO]-

585.14025

241.4

[M+Na-2H]-

547.10107

224.8

[M]+

526.12585

229.3

[M]-

526.12695

229.3

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

3-(2,4-dibenzyloxyphenoxy)-5,7-dihydroxy-4-oxo-chromene-2-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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