CID 135600363

Copper(4+), ((n,n',n'',n'''-((29h,31h-phthalocyaninetetrayl-kappan29,kappan30,kappan31,kappan32)tetrakis(methylenethio((dimethylamino)methylidyne)))tetrakis(n-methylmethanaminiumato))(2-))-, tetrachloride

Structural Information

Molecular Formula
C56H70N16S4
SMILES
CN(C)C(=[N+](C)C)SCC1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=C(C=CC6=C(N5)N=C7C8=C(C=CC(=C8)CSC(=[N+](C)C)N(C)C)C(=N7)N=C2N3)CSC(=[N+](C)C)N(C)C)C9=C4C=CC(=C9)CSC(=[N+](C)C)N(C)C
InChI
InChI=1S/C56H70N16S4/c1-65(2)53(66(3)4)73-29-33-17-21-37-41(25-33)49-58-45(37)57-46-38-22-18-35(31-75-55(69(9)10)70(11)12)27-43(38)51(59-46)64-52-44-28-36(32-76-56(71(13)14)72(15)16)20-24-40(44)48(63-52)62-50-42-26-34(19-23-39(42)47(60-49)61-50)30-74-54(67(5)6)68(7)8/h17-28H,29-32H2,1-16H3,(H2,57,58,59,60,61,62,63,64)/q+4
InChIKey
JAVVJNKNPZKKMK-UHFFFAOYSA-N
Compound name
[dimethylamino-[[15,24,34-tris[[dimethylamino(dimethylazaniumylidene)methyl]sulfanylmethyl]-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]methylsulfanyl]methylidene]-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1094.4852 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.4925 283.3
[M+Na]+ 1117.4744 303.4
[M-H]- 1093.4779 285.3
[M+NH4]+ 1112.5190 294.5
[M+K]+ 1133.4484 290.2
[M+H-H2O]+ 1077.4825 273.7
[M+HCOO]- 1139.4834 294.3
[M+CH3COO]- 1153.4991 295.6
[M+Na-2H]- 1115.4599 299.0
[M]+ 1094.4847 376.6
[M]- 1094.4857 376.6
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.