CID 135405365

Copper, (29h,31h-phthalocyanine-2,9,16,23-tetrasulfonyl tetrachloridato(2-)-kappan29,kappan30,kappan31,kappan32)-, (sp-4-1)-

Structural Information

Molecular Formula
C32H14Cl4N8O8S4
SMILES
C1=CC2=C(C=C1S(=O)(=O)Cl)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)S(=O)(=O)Cl)C(=N7)N=C2N3)S(=O)(=O)Cl)C9=C4C=CC(=C9)S(=O)(=O)Cl
InChI
InChI=1S/C32H14Cl4N8O8S4/c33-53(45,46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(54(34,47)48)2-6-18(22)27(38-30)43-32-24-12-16(56(36,51)52)4-8-20(24)28(40-32)44-31-23-11-15(55(35,49)50)3-7-19(23)26(39-31)42-29/h1-12H,(H2,37,38,39,40,41,42,43,44)
InChIKey
LSIAVDNRKZPPIG-UHFFFAOYSA-N
Compound name
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-nonadecaene-6,15,24,33-tetrasulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

905.8572 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 906.86448 214.6
[M+Na]+ 928.84642 232.5
[M-H]- 904.84992 213.4
[M+NH4]+ 923.89102 220.4
[M+K]+ 944.82036 217.6
[M+H-H2O]+ 888.85446 203.3
[M+HCOO]- 950.85540 222.4
[M+CH3COO]- 964.87105 225.8
[M+Na-2H]- 926.83187 203.5
[M]+ 905.85665 244.5
[M]- 905.85775 244.5
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.