CID 74000377

Schembl341902

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
2
Annotation Hits

0
References

425
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 225.2
[M+Na]+ 1048.5858 222.7
[M-H]- 1024.5893 210.8
[M+NH4]+ 1043.6304 218.9
[M+K]+ 1064.5598 232.1
[M+H-H2O]+ 1008.5939 216.4
[M+HCOO]- 1070.5948 200.8
[M+CH3COO]- 1084.6105 215.4
[M+Na-2H]- 1046.5713 208.6
[M]+ 1025.5961 210.2
[M]- 1025.5971 210.2
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.