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 322.3
[M+Na]+ 1189.4215 334.0
[M+NH4]+ 1184.4661 328.7
[M+K]+ 1205.3955 327.9
[M-H]- 1165.4250 326.6
[M+Na-2H]- 1187.4070 328.5
[M]+ 1166.4318 328.2
[M]- 1166.4328 328.2
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.