CID 136723121

Einecs 270-370-8

Structural Information

Molecular Formula
C32H7Br9Cl2N8
SMILES
C1=C2C(=CC(=C1Br)Br)C3=NC2=NC4=C5C(=C(N4)N=C6C7=CC(=C(C(=C7C(=N6)NC8=NC(=N3)C9=CC(=C(C(=C98)Cl)Br)Br)Br)Br)Br)C=C(C(=C5Cl)Br)Br
InChI
InChI=1S/C32H7Br9Cl2N8/c33-11-1-6-7(2-12(11)34)26-44-25(6)45-28-10-5-15(37)21(40)24(43)18(10)32(50-28)51-30-16-8(3-13(35)19(38)22(16)41)27(48-30)46-29-9-4-14(36)20(39)23(42)17(9)31(47-26)49-29/h1-5H,(H2,44,45,46,47,48,49,50,51)
InChIKey
NXUIJICNURRMRR-UHFFFAOYSA-N
Compound name
6,7,15,16,24,25,32,33,34-nonabromo-8,26-dichloro-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(38),30(37),31,33,35-nonadecaene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1283.2821 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1284.2894 143.2
[M+Na]+ 1306.2713 148.8
[M-H]- 1282.2748 145.2
[M+NH4]+ 1301.3159 145.2
[M+K]+ 1322.2453 144.7
[M+H-H2O]+ 1266.2794 145.9
[M+HCOO]- 1328.2803 144.4
[M+CH3COO]- 1342.2960 143.8
[M+Na-2H]- 1304.2568 142.2
[M]+ 1283.2816 146.2
[M]- 1283.2826 146.2
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.