PubChemLite - 55034-81-6 (C36H16N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=C5C6=CC=C7C8=C(C=CC(=C68)C9=C5C4=C3C=C9)C1=NC2=CC=CC=C2N1C7=O

InChI

InChI=1S/C36H16N4O2/c41-35-23-15-11-19-20-12-16-24-32-22(34-38-26-6-2-4-8-28(26)40(34)36(24)42)14-10-18(30(20)32)17-9-13-21(31(23)29(17)19)33-37-25-5-1-3-7-27(25)39(33)35/h1-16H

InChIKey

HCTHYIRJERPQJA-UHFFFAOYSA-N

Compound name

7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione

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]+	537.13458	212.4
[M+Na]+	559.11652	224.5
[M-H]-	535.12002	219.7
[M+NH4]+	554.16112	223.0
[M+K]+	575.09046	214.8
[M+H-H2O]+	519.12456	195.3
[M+HCOO]-	581.12550	222.3
[M+CH3COO]-	595.14115	219.0
[M+Na-2H]-	557.10197	219.3
[M]+	536.12675	223.5
[M]-	536.12785	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.13458

212.4

[M+Na]+

559.11652

224.5

[M-H]-

535.12002

219.7

[M+NH4]+

554.16112

223.0

[M+K]+

575.09046

214.8

[M+H-H2O]+

519.12456

195.3

[M+HCOO]-

581.12550

222.3

[M+CH3COO]-

595.14115

219.0

[M+Na-2H]-

557.10197

219.3

[M]+

536.12675

223.5

[M]-

536.12785

223.5

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

55034-81-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe