PubChemLite - Dtxsid301156958 (C38H22O6)

Structural Information

Molecular Formula

SMILES

C1=CC2=C3C(=C1)C(=C(C(=O)C3=C(C=C2)C4=CC=C(C=C4)O)O)C5=C(C(=O)C6=C(C=CC7=C6C5=CC=C7)C8=CC=C(C=C8)O)O

InChI

InChI=1S/C38H22O6/c39-23-13-7-19(8-14-23)25-17-11-21-3-1-5-27-29(21)31(25)35(41)37(43)33(27)34-28-6-2-4-22-12-18-26(20-9-15-24(40)16-10-20)32(30(22)28)36(42)38(34)44/h1-18,39-40,43-44H

InChIKey

QDYVWJODKPDRFG-UHFFFAOYSA-N

Compound name

2-hydroxy-3-[2-hydroxy-4-(4-hydroxyphenyl)-3-oxophenalen-1-yl]-9-(4-hydroxyphenyl)phenalen-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]+	575.14894	241.7
[M+Na]+	597.13088	248.9
[M-H]-	573.13438	251.4
[M+NH4]+	592.17548	245.3
[M+K]+	613.10482	242.6
[M+H-H2O]+	557.13892	226.2
[M+HCOO]-	619.13986	249.9
[M+CH3COO]-	633.15551	246.1
[M+Na-2H]-	595.11633	242.7
[M]+	574.14111	243.3
[M]-	574.14221	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.14894

241.7

[M+Na]+

597.13088

248.9

[M-H]-

573.13438

251.4

[M+NH4]+

592.17548

245.3

[M+K]+

613.10482

242.6

[M+H-H2O]+

557.13892

226.2

[M+HCOO]-

619.13986

249.9

[M+CH3COO]-

633.15551

246.1

[M+Na-2H]-

595.11633

242.7

[M]+

574.14111

243.3

[M]-

574.14221

243.3

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

Dtxsid301156958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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