PubChemLite - Chembl59943 (C44H38O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC(=C1OCC2=CC=CC=C2)OCC3=CC=CC=C3)C=O)C4=C(C(=C(C=C4C=O)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC

InChI

InChI=1S/C44H38O8/c1-47-43-39(35(25-45)23-37(49-27-31-15-7-3-8-16-31)41(43)51-29-33-19-11-5-12-20-33)40-36(26-46)24-38(50-28-32-17-9-4-10-18-32)42(44(40)48-2)52-30-34-21-13-6-14-22-34/h3-26H,27-30H2,1-2H3

InChIKey

PESDTCDBNIDSES-UHFFFAOYSA-N

Compound name

2-[6-formyl-2-methoxy-3,4-bis(phenylmethoxy)phenyl]-3-methoxy-4,5-bis(phenylmethoxy)benzaldehyde

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]+	695.26393	276.6
[M+Na]+	717.24587	278.6
[M-H]-	693.24937	292.5
[M+NH4]+	712.29047	272.1
[M+K]+	733.21981	274.5
[M+H-H2O]+	677.25391	257.4
[M+HCOO]-	739.25485	294.1
[M+CH3COO]-	753.27050	276.4
[M+Na-2H]-	715.23132	271.8
[M]+	694.25610	284.2
[M]-	694.25720	284.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.26393

276.6

[M+Na]+

717.24587

278.6

[M-H]-

693.24937

292.5

[M+NH4]+

712.29047

272.1

[M+K]+

733.21981

274.5

[M+H-H2O]+

677.25391

257.4

[M+HCOO]-

739.25485

294.1

[M+CH3COO]-

753.27050

276.4

[M+Na-2H]-

715.23132

271.8

[M]+

694.25610

284.2

[M]-

694.25720

284.2

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

Chembl59943

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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