PubChemLite - 1622008-73-4 (C46H40N2O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N(C2=CC=C(C=C2)C3=C4C(=C(S3)C5=CC=C(C=C5)N(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)OCCO4)C8=CC=C(C=C8)OC

InChI

InChI=1S/C46H40N2O6S/c1-49-39-21-13-35(14-22-39)47(36-15-23-40(50-2)24-16-36)33-9-5-31(6-10-33)45-43-44(54-30-29-53-43)46(55-45)32-7-11-34(12-8-32)48(37-17-25-41(51-3)26-18-37)38-19-27-42(52-4)28-20-38/h5-28H,29-30H2,1-4H3

InChIKey

JOJPNOVYPGLCMM-UHFFFAOYSA-N

Compound name

4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]-N,N-bis(4-methoxyphenyl)aniline

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]+	749.26798	277.1
[M+Na]+	771.24992	278.4
[M-H]-	747.25342	299.5
[M+NH4]+	766.29452	272.0
[M+K]+	787.22386	278.4
[M+H-H2O]+	731.25796	261.8
[M+HCOO]-	793.25890	289.9
[M+CH3COO]-	807.27455	280.4
[M+Na-2H]-	769.23537	272.9
[M]+	748.26015	283.4
[M]-	748.26125	283.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.26798

277.1

[M+Na]+

771.24992

278.4

[M-H]-

747.25342

299.5

[M+NH4]+

766.29452

272.0

[M+K]+

787.22386

278.4

[M+H-H2O]+

731.25796

261.8

[M+HCOO]-

793.25890

289.9

[M+CH3COO]-

807.27455

280.4

[M+Na-2H]-

769.23537

272.9

[M]+

748.26015

283.4

[M]-

748.26125

283.4

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

1622008-73-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe