128-65-4 (C36H18N2O4)

Structural Information

Molecular Formula

SMILES

C1=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=CC=C9)C2=O

InChI

InChI=1S/C36H18N2O4/c39-33-25-15-11-21-23-13-17-27-32-28(36(42)38(35(27)41)20-9-5-2-6-10-20)18-14-24(30(23)32)22-12-16-26(31(25)29(21)22)34(40)37(33)19-7-3-1-4-8-19/h1-18H

InChIKey

OGEZSLXPCKHGKO-UHFFFAOYSA-N

Compound name

7,18-diphenyl-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]+	543.13393	232.4
[M+Na]+	565.11587	239.8
[M-H]-	541.11937	240.4
[M+NH4]+	560.16047	238.2
[M+K]+	581.08981	231.6
[M+H-H2O]+	525.12391	212.7
[M+HCOO]-	587.12485	239.0
[M+CH3COO]-	601.14050	236.8
[M+Na-2H]-	563.10132	236.6
[M]+	542.12610	235.1
[M]-	542.12720	235.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.13393

232.4

[M+Na]+

565.11587

239.8

[M-H]-

541.11937

240.4

[M+NH4]+

560.16047

238.2

[M+K]+

581.08981

231.6

[M+H-H2O]+

525.12391

212.7

[M+HCOO]-

587.12485

239.0

[M+CH3COO]-

601.14050

236.8

[M+Na-2H]-

563.10132

236.6

[M]+

542.12610

235.1

[M]-

542.12720

235.1

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

128-65-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe