CID 5354650

Ns00051103

Structural Information

Molecular Formula
C32Cl16N8
SMILES
C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C3=NC2=NC4=NC(=NC5=NC(=NC6=NC(=N3)C7=C6C(=C(C(=C7Cl)Cl)Cl)Cl)C8=C5C(=C(C(=C8Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl
InChI
InChI=1S/C32Cl16N8/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
InChIKey
TZQMPWKLVAYIFR-UHFFFAOYSA-N
Compound name
5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecachloro-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1055.5262 Da
Monoisotopic Mass

15.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1056.533476 226.0
[M+Na]+ 1078.515418 222.9
[M-H]- 1054.518924 212.4
[M+NH4]+ 1073.560023 219.7
[M+K]+ 1094.489358 232.0
[M+H-H2O]+ 1038.523460 217.1
[M+HCOO]- 1100.524401 203.8
[M+CH3COO]- 1114.540051 216.0
[M+Na-2H]- 1076.500866 209.3
[M]+ 1055.52565142 211.0
[M]- 1055.52674858 211.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.