CID 135849759

Einecs 267-832-6

Structural Information

Molecular Formula
C32H4Br9Cl5N8
SMILES
C1=C(C2=C(C(=C1Br)Br)C3=NC4=NC(=NC5=C6C(=C(N5)N=C7C8=C(C(=C(C(=C8Cl)Br)Br)Cl)C(=NC2=N3)N7)C(=C(C(=C6Br)Cl)Br)Br)C9=C(C(=CC(=C94)Br)Cl)Br)Cl
InChI
InChI=1S/C32H4Br9Cl5N8/c33-3-1-6(43)16(36)9-7(3)25-47-27(9)51-30-12-11(17(37)19(39)24(46)18(12)38)29(52-30)53-32-14-13(22(44)20(40)21(41)23(14)45)31(54-32)50-26-8-5(42)2-4(34)15(35)10(8)28(48-25)49-26/h1-2H,(H2,47,48,49,50,51,52,53,54)
InChIKey
LHQDTAVUGBHORE-UHFFFAOYSA-N
Compound name
6,7,14,15,17,23,26,32,33-nonabromo-5,8,16,24,35-pentachloro-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),5,7,10,12,14,16,18,20,22,24,26,28(38),29,31(36),32,34-nonadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1385.1652 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1386.1725 140.1
[M+Na]+ 1408.1544 144.9
[M-H]- 1384.1579 141.8
[M+NH4]+ 1403.1990 141.8
[M+K]+ 1424.1284 141.4
[M+H-H2O]+ 1368.1625 142.4
[M+HCOO]- 1430.1634 141.0
[M+CH3COO]- 1444.1791 140.6
[M+Na-2H]- 1406.1399 139.1
[M]+ 1385.1647 142.7
[M]- 1385.1657 142.7
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.