PubChemLite - Phthalocyanine green (C32H3Cl15N8)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=NC4=NC(=NC5=C6C(=C(N5)N=C7C8=C(C(=C(C(=C8Cl)Cl)Cl)Cl)C(=N7)N=C2N3)C(=C(C(=C6Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl

InChI

InChI=1S/C32H3Cl15N8/c33-3-1-2-4(12(35)11(3)34)26-48-25(2)49-27-5-6(14(37)20(43)19(42)13(5)36)29(51-27)53-31-9-10(18(41)24(47)23(46)17(9)40)32(55-31)54-30-8-7(28(50-26)52-30)15(38)21(44)22(45)16(8)39/h1H,(H2,48,49,50,51,52,53,54,55)

InChIKey

XTMNBKLQINJVPL-UHFFFAOYSA-N

Compound name

5,6,7,8,14,15,16,17,23,24,25,32,33,34,35-pentadecachloro-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),20,22,24,26,28,30(37),31(36),32,34-nonadecaene

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]+	1024.5882	223.5
[M+Na]+	1046.5701	221.4
[M-H]-	1022.5736	209.3
[M+NH4]+	1041.6147	217.3
[M+K]+	1062.5441	230.8
[M+H-H2O]+	1006.5782	214.8
[M+HCOO]-	1068.5791	199.8
[M+CH3COO]-	1082.5948	214.0
[M+Na-2H]-	1044.5556	207.4
[M]+	1023.5804	209.3
[M]-	1023.5814	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1024.5882

223.5

[M+Na]+

1046.5701

221.4

[M-H]-

1022.5736

209.3

[M+NH4]+

1041.6147

217.3

[M+K]+

1062.5441

230.8

[M+H-H2O]+

1006.5782

214.8

[M+HCOO]-

1068.5791

199.8

[M+CH3COO]-

1082.5948

214.0

[M+Na-2H]-

1044.5556

207.4

[M]+

1023.5804

209.3

[M]-

1023.5814

209.3

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

Phthalocyanine green

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe