PubChemLite - Ni(ii) meso-dimesitylnorcorrole (C36H32N4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)C2=C3C=CC(=C4C=CC(=N4)C(=C5C=CC(=N5)C6=CC=C2N6)C7=C(C=C(C=C7C)C)C)N3)C

InChI

InChI=1S/C36H32N4/c1-19-15-21(3)33(22(4)16-19)35-29-11-7-25(37-29)27-9-13-31(39-27)36(34-23(5)17-20(2)18-24(34)6)32-14-10-28(40-32)26-8-12-30(35)38-26/h7-18,37-38H,1-6H3

InChIKey

UFOBNRNACPZJSU-UHFFFAOYSA-N

Compound name

6,15-bis(2,4,6-trimethylphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1,3,5,7,9,11(20),12,14,16(19),17-decaene

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]+	521.26998	223.0
[M+Na]+	543.25192	235.7
[M-H]-	519.25542	228.9
[M+NH4]+	538.29652	234.3
[M+K]+	559.22586	227.4
[M+H-H2O]+	503.25996	219.8
[M+HCOO]-	565.26090	237.0
[M+CH3COO]-	579.27655	230.8
[M+Na-2H]-	541.23737	216.6
[M]+	520.26215	231.5
[M]-	520.26325	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.26998

223.0

[M+Na]+

543.25192

235.7

[M-H]-

519.25542

228.9

[M+NH4]+

538.29652

234.3

[M+K]+

559.22586

227.4

[M+H-H2O]+

503.25996

219.8

[M+HCOO]-

565.26090

237.0

[M+CH3COO]-

579.27655

230.8

[M+Na-2H]-

541.23737

216.6

[M]+

520.26215

231.5

[M]-

520.26325

231.5

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

Ni(ii) meso-dimesitylnorcorrole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe