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

481
Patents

1025.5966 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1026.603876 225.2
[M+Na]+ 1048.585818 222.7
[M-H]- 1024.589324 210.8
[M+NH4]+ 1043.630423 218.9
[M+K]+ 1064.559758 232.1
[M+H-H2O]+ 1008.593860 216.4
[M+HCOO]- 1070.594801 200.8
[M+CH3COO]- 1084.610451 215.4
[M+Na-2H]- 1046.571266 208.6
[M]+ 1025.59605142 210.2
[M]- 1025.59714858 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.