CID 5490094

Ns00066531

Structural Information

Molecular Formula
C32HCl15N8
SMILES
C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=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/C32HCl15N8/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
InChIKey
RNTYGPBHFCYSCT-UHFFFAOYSA-N
Compound name
5,6,7,8,14,15,16,17,23,24,25,26,32,33,34-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31,33,35-icosaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1021.5652 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.572476 230.7
[M+Na]+ 1044.554418 228.3
[M-H]- 1020.557924 216.5
[M+NH4]+ 1039.599023 224.4
[M+K]+ 1060.528358 237.6
[M+H-H2O]+ 1004.562460 221.2
[M+HCOO]- 1066.563401 206.5
[M+CH3COO]- 1080.579051 220.7
[M+Na-2H]- 1042.539866 213.4
[M]+ 1021.56465142 215.9
[M]- 1021.56574858 215.9
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.