PubChemLite - 3049-71-6 (C48H26N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N3C(=O)C4=C5C(=CC=C6C5=C(C=C4)C7=C8C6=CC=C9C8=C(C=C7)C(=O)N(C9=O)C1=CC=C(C=C1)N=NC1=CC=CC=C1)C3=O

InChI

InChI=1S/C48H26N6O4/c55-45-37-23-19-33-35-21-25-39-44-40(48(58)54(47(39)57)32-17-13-30(14-18-32)52-50-28-9-5-2-6-10-28)26-22-36(42(35)44)34-20-24-38(43(37)41(33)34)46(56)53(45)31-15-11-29(12-16-31)51-49-27-7-3-1-4-8-27/h1-26H

InChIKey

PXUJYZVHENREBB-UHFFFAOYSA-N

Compound name

7,18-bis(4-phenyldiazenylphenyl)-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]+	751.20882	276.6
[M+Na]+	773.19076	299.0
[M+NH4]+	768.23536	284.2
[M+K]+	789.16470	283.3
[M-H]-	749.19426	291.1
[M+Na-2H]-	771.17621	285.9
[M]+	750.20099	284.5
[M]-	750.20209	284.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.20882

276.6

[M+Na]+

773.19076

299.0

[M+NH4]+

768.23536

284.2

[M+K]+

789.16470

283.3

[M-H]-

749.19426

291.1

[M+Na-2H]-

771.17621

285.9

[M]+

750.20099

284.5

[M]-

750.20209

284.5

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

3049-71-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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