PubChemLite - Nsc659933 (C46H38O8)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=C(OC3=CC(=C(C=C32)OC)C4=C(C=C5C(=C4)OC(=C5C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OC)C8=CC=C(C=C8)OC

InChI

InChI=1S/C46H38O8/c1-47-31-15-7-27(8-16-31)43-37-25-39(51-5)35(23-41(37)53-45(43)29-11-19-33(49-3)20-12-29)36-24-42-38(26-40(36)52-6)44(28-9-17-32(48-2)18-10-28)46(54-42)30-13-21-34(50-4)22-14-30/h7-26H,1-6H3

InChIKey

XAQLNJIPQIGYHU-UHFFFAOYSA-N

Compound name

5-methoxy-6-[5-methoxy-2,3-bis(4-methoxyphenyl)-1-benzofuran-6-yl]-2,3-bis(4-methoxyphenyl)-1-benzofuran

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]+	719.26393	280.1
[M+Na]+	741.24587	287.9
[M-H]-	717.24937	302.6
[M+NH4]+	736.29047	279.2
[M+K]+	757.21981	287.6
[M+H-H2O]+	701.25391	266.2
[M+HCOO]-	763.25485	298.0
[M+CH3COO]-	777.27050	286.2
[M+Na-2H]-	739.23132	272.8
[M]+	718.25610	294.4
[M]-	718.25720	294.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.26393

280.1

[M+Na]+

741.24587

287.9

[M-H]-

717.24937

302.6

[M+NH4]+

736.29047

279.2

[M+K]+

757.21981

287.6

[M+H-H2O]+

701.25391

266.2

[M+HCOO]-

763.25485

298.0

[M+CH3COO]-

777.27050

286.2

[M+Na-2H]-

739.23132

272.8

[M]+

718.25610

294.4

[M]-

718.25720

294.4

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

Nsc659933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe