PubChemLite - 14302-13-7 (C32H2Br6Cl10N8)

Structural Information

Molecular Formula

SMILES

C12=C(C(=C(C(=C1Cl)Br)Cl)Br)C3=NC4=NC(=NC5=C6C(=C(N5)N=C7C8=C(C(=C(C(=C8Br)Cl)Cl)Cl)C(=N7)N=C2N3)C(=C(C(=C6Br)Cl)Br)Cl)C9=C4C(=C(C(=C9Cl)Br)Cl)Cl

InChI

InChI=1S/C32H2Br6Cl10N8/c33-9-1-4(15(39)12(36)20(9)44)28-49-25(1)53-31-7-8(18(42)23(47)14(38)17(7)41)32(56-31)54-26-2-5(16(40)13(37)21(45)10(2)34)29(50-26)55-30-6-3(27(51-28)52-30)11(35)22(46)24(48)19(6)43/h(H2,49,50,51,52,53,54,55,56)

InChIKey

HVRGVVMKSVISFR-UHFFFAOYSA-N

Compound name

5,7,14,24,26,34-hexabromo-6,8,15,16,17,23,25,32,33,35-decachloro-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

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]+	1322.2461	146.3
[M+Na]+	1344.2280	150.0
[M-H]-	1320.2315	147.0
[M+NH4]+	1339.2726	147.8
[M+K]+	1360.2020	147.9
[M+H-H2O]+	1304.2361	152.0
[M+HCOO]-	1366.2370	144.4
[M+CH3COO]-	1380.2527	146.7
[M+Na-2H]-	1342.2135	144.6
[M]+	1321.2383	154.5
[M]-	1321.2393	154.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1322.2461

146.3

[M+Na]+

1344.2280

150.0

[M-H]-

1320.2315

147.0

[M+NH4]+

1339.2726

147.8

[M+K]+

1360.2020

147.9

[M+H-H2O]+

1304.2361

152.0

[M+HCOO]-

1366.2370

144.4

[M+CH3COO]-

1380.2527

146.7

[M+Na-2H]-

1342.2135

144.6

[M]+

1321.2383

154.5

[M]-

1321.2393

154.5

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

14302-13-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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