CID 74000377

Ns00074379

Structural Information

Molecular Formula
C32H5Cl15N8
SMILES
C1=C(C2=C(C(=C1Cl)Cl)C3=NC2NC4=NC(C5=C4C(=C(C(=C5Cl)Cl)Cl)Cl)N=C6C7=C(C(=C(C(=C7Cl)Cl)Cl)Cl)C(=N6)N=C8C9=C(C(=C(C(=C9Cl)Cl)Cl)Cl)C(=N3)N8)Cl
InChI
InChI=1S/C32H5Cl15N8/c33-2-1-3(34)12(35)5-4(2)25-48-26(5)50-28-8-9(16(39)22(45)21(44)15(8)38)30(52-28)54-32-11-10(17(40)23(46)24(47)18(11)41)31(55-32)53-29-7-6(27(49-25)51-29)13(36)19(42)20(43)14(7)37/h1,25,29H,(H,49,51)(H,48,50,52,53,54,55)
InChIKey
NTNSVAYHGYLCLP-UHFFFAOYSA-N
Compound name
5,6,7,8,14,15,16,17,23,24,25,26,32,34,35-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),5,7,10,12(39),13(18),14,16,19,22(27),23,25,28(38),31(36),32,34-octadecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1025.5966 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.6039 230.3
[M+Na]+ 1048.5858 232.6
[M+NH4]+ 1043.6304 230.1
[M+K]+ 1064.5598 227.9
[M-H]- 1024.5893 228.8
[M+Na-2H]- 1046.5713 225.8
[M]+ 1025.5961 230.6
[M]- 1025.5971 230.6
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.