CID 135849761

Copper, (n2,n16-dibutyl-n9,n23-bis(2-ethylhexyl)-29h,31h-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappan29,kappan30,kappan31,kappan32)-, (sp-4-1)-

Structural Information

Molecular Formula
C56H70N12O8S4
SMILES
CCCCC(CC)CNS(=O)(=O)C1=CC2=C(C=C1)C3=NC4=NC(=NC5=C6C=C(C=CC6=C(N5)N=C7C8=C(C=CC(=C8)S(=O)(=O)NCCCC)C(=N7)N=C2N3)S(=O)(=O)NCC(CC)CCCC)C9=C4C=C(C=C9)S(=O)(=O)NCCCC
InChI
InChI=1S/C56H70N12O8S4/c1-7-13-17-35(11-5)33-59-79(73,74)39-21-25-43-47(31-39)55-65-49-41-23-19-37(77(69,70)57-27-15-9-3)29-45(41)54(61-49)64-52-44-26-22-40(80(75,76)60-34-36(12-6)18-14-8-2)32-48(44)56(68-52)66-50-42-24-20-38(78(71,72)58-28-16-10-4)30-46(42)53(62-50)63-51(43)67-55/h19-26,29-32,35-36,57-60H,7-18,27-28,33-34H2,1-6H3,(H2,61,62,63,64,65,66,67,68)
InChIKey
OUWSSEBZKIMUST-UHFFFAOYSA-N
Compound name
15-N,33-N-dibutyl-6-N,24-N-bis(2-ethylhexyl)-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-tetrasulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1166.4323 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1167.4396 309.1
[M+Na]+ 1189.4215 326.8
[M-H]- 1165.4250 307.0
[M+NH4]+ 1184.4661 314.7
[M+K]+ 1205.3955 311.1
[M+H-H2O]+ 1149.4296 292.7
[M+HCOO]- 1211.4305 314.3
[M+CH3COO]- 1225.4462 315.5
[M+Na-2H]- 1187.4070 300.8
[M]+ 1166.4318 350.8
[M]- 1166.4328 350.8
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.