PubChemLite - Zinc, (1,2,3,4,8,9,10,11,15,16,17,18,22,23,24,25-hexadecafluoro-29h,31h-phthalocyaninato(2-)-kappan29,kappan30,kappan31,kappan32)-, (sp-4-1)- (C32H2F16N8)

Structural Information

Molecular Formula

SMILES

C12=C(C(=C(C(=C1F)F)F)F)C3=NC4=C5C(=C(N4)N=C6C7=C(C(=C(C(=C7F)F)F)F)C(=N6)N=C8C9=C(C(=C(C(=C9F)F)F)F)C(=N8)NC2=N3)C(=C(C(=C5F)F)F)F

InChI

InChI=1S/C32H2F16N8/c33-9-1-2(10(34)18(42)17(9)41)26-49-25(1)53-27-3-4(12(36)20(44)19(43)11(3)35)29(50-27)55-31-7-8(16(40)24(48)23(47)15(7)39)32(52-31)56-30-6-5(28(51-30)54-26)13(37)21(45)22(46)14(6)38/h(H2,49,50,51,52,53,54,55,56)

InChIKey

ZCAPDAJQDNCVAE-UHFFFAOYSA-N

Compound name

5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecafluoro-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(38),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]+	803.02198	152.3
[M+Na]+	825.00392	152.8
[M+NH4]+	820.04852	152.3
[M+K]+	840.97786	154.1
[M-H]-	801.00742	151.1
[M+Na-2H]-	822.98937	153.2
[M]+	802.01415	151.9
[M]-	802.01525	151.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

803.02198

152.3

[M+Na]+

825.00392

152.8

[M+NH4]+

820.04852

152.3

[M+K]+

840.97786

154.1

[M-H]-

801.00742

151.1

[M+Na-2H]-

822.98937

153.2

[M]+

802.01415

151.9

[M]-

802.01525

151.9

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

Zinc, (1,2,3,4,8,9,10,11,15,16,17,18,22,23,24,25-hexadecafluoro-29h,31h-phthalocyaninato(2-)-kappan29,kappan30,kappan31,kappan32)-, (sp-4-1)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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