PubChemLite - Copper, (29h,31h-phthalocyanine-2,9,16,23-tetraminato(2-)-kappan29,kappan30,kappan31,kappan32)-, (sp-4-1)- (C32H22N12)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1N)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)N)C(=N7)N=C2N3)N)C9=C4C=CC(=C9)N

InChI

InChI=1S/C32H22N12/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29/h1-12H,33-36H2,(H2,37,38,39,40,41,42,43,44)

InChIKey

HCBNRDOAOIXHBB-UHFFFAOYSA-N

Compound name

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetramine

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]+	575.21633	238.4
[M+Na]+	597.19827	250.7
[M-H]-	573.20177	230.5
[M+NH4]+	592.24287	241.2
[M+K]+	613.17221	245.9
[M+H-H2O]+	557.20631	219.0
[M+HCOO]-	619.20725	242.4
[M+CH3COO]-	633.22290	245.5
[M+Na-2H]-	595.18372	226.7
[M]+	574.20850	268.2
[M]-	574.20960	268.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.21633

238.4

[M+Na]+

597.19827

250.7

[M-H]-

573.20177

230.5

[M+NH4]+

592.24287

241.2

[M+K]+

613.17221

245.9

[M+H-H2O]+

557.20631

219.0

[M+HCOO]-

619.20725

242.4

[M+CH3COO]-

633.22290

245.5

[M+Na-2H]-

595.18372

226.7

[M]+

574.20850

268.2

[M]-

574.20960

268.2

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

Copper, (29h,31h-phthalocyanine-2,9,16,23-tetraminato(2-)-kappan29,kappan30,kappan31,kappan32)-, (sp-4-1)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe