CID 135447535

(2,9,16,23-tetrachloro-29h,31h-phthalocyaninato(2-)-n29,n30,n31,n32)copper

Structural Information

Molecular Formula
C32H14Cl4N8
SMILES
C1=CC2=C(C=C1Cl)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)Cl)C(=N7)N=C2N3)Cl)C9=C4C=CC(=C9)Cl
InChI
InChI=1S/C32H14Cl4N8/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29/h1-12H,(H2,37,38,39,40,41,42,43,44)
InChIKey
JADWYLJVKCZRDI-UHFFFAOYSA-N
Compound name
6,15,24,33-tetrachloro-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
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

650.0096 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.01688 206.8
[M+Na]+ 672.99882 220.5
[M-H]- 649.00232 204.4
[M+NH4]+ 668.04342 212.0
[M+K]+ 688.97276 215.5
[M+H-H2O]+ 633.00686 198.2
[M+HCOO]- 695.00780 197.8
[M+CH3COO]- 709.02345 210.7
[M+Na-2H]- 670.98427 204.1
[M]+ 650.00905 217.0
[M]- 650.01015 217.0
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.