PubChemLite - 2,9-bis(4-ethoxyphenyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2h,9h)-tetrone (C40H26N2O6)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC=C(C=C9)OCC)C2=O

InChI

InChI=1S/C40H26N2O6/c1-3-47-23-9-5-21(6-10-23)41-37(43)29-17-13-25-27-15-19-31-36-32(40(46)42(39(31)45)22-7-11-24(12-8-22)48-4-2)20-16-28(34(27)36)26-14-18-30(38(41)44)35(29)33(25)26/h5-20H,3-4H2,1-2H3

InChIKey

SUAFEKASGNVLFQ-UHFFFAOYSA-N

Compound name

7,18-bis(4-ethoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

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]+	631.18638	257.3
[M+Na]+	653.16832	263.0
[M-H]-	629.17182	264.8
[M+NH4]+	648.21292	259.5
[M+K]+	669.14226	257.0
[M+H-H2O]+	613.17636	236.4
[M+HCOO]-	675.17730	262.0
[M+CH3COO]-	689.19295	259.6
[M+Na-2H]-	651.15377	258.5
[M]+	630.17855	263.8
[M]-	630.17965	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.18638

257.3

[M+Na]+

653.16832

263.0

[M-H]-

629.17182

264.8

[M+NH4]+

648.21292

259.5

[M+K]+

669.14226

257.0

[M+H-H2O]+

613.17636

236.4

[M+HCOO]-

675.17730

262.0

[M+CH3COO]-

689.19295

259.6

[M+Na-2H]-

651.15377

258.5

[M]+

630.17855

263.8

[M]-

630.17965

263.8

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

2,9-bis(4-ethoxyphenyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2h,9h)-tetrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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