CID 171040593

72854-36-5

Structural Information

Molecular Formula
C32H6Br6Cl6N8
SMILES
C1=C2C(=C(C(=C1Br)Br)Cl)C3=NC4=NC(=NC5=C6C=C(C(=C(C6=C(N5)N=C7C8=CC(=C(C(=C8C(=N7)N=C2N3)Cl)Cl)Br)Cl)Br)Br)C9=C(C(=C(C=C94)Br)Cl)Cl
InChI
InChI=1S/C32H6Br6Cl6N8/c33-9-1-5-13(21(41)17(9)37)29-45-25(5)49-31-15-7(3-11(35)19(39)23(15)43)28(51-31)48-30-14-6(2-10(34)18(38)22(14)42)26(46-30)50-32-16-8(27(47-29)52-32)4-12(36)20(40)24(16)44/h1-4H,(H2,45,46,47,48,49,50,51,52)
InChIKey
ACCVOQZIUKOUHZ-UHFFFAOYSA-N
Compound name
6,7,16,24,25,34-hexabromo-5,14,15,23,32,33-hexachloro-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1185.3947 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1186.4020 154.9
[M+Na]+ 1208.3839 160.4
[M-H]- 1184.3874 156.8
[M+NH4]+ 1203.4285 157.7
[M+K]+ 1224.3579 156.9
[M+H-H2O]+ 1168.3920 164.4
[M+HCOO]- 1230.3929 154.1
[M+CH3COO]- 1244.4086 156.3
[M+Na-2H]- 1206.3694 153.6
[M]+ 1185.3942 168.7
[M]- 1185.3952 168.7
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.