CID 172936243

[n,n',n''-tris[3-[(2-ethylhexyl)oxy]propyl]-29h,31h-phthalocyanine-1,16,23-trisulphonamidato(2-)-n29,n30,n31,n32]copper

Structural Information

Molecular Formula
C65H87N11O9S3
SMILES
CCCCC(CC)COCCCNS(=O)(=O)C1=CC2=C(C=C1)C3=NC2=NC4=C5C=CC(=CC5=C(N4)NC6=NC(=NC7=NC(=N3)C8=C7C=CC=C8S(=O)(=O)NCCCOCC(CC)CCCC)C9=CC=CC=C96)S(=O)(=O)NCCCOCC(CC)CCCC
InChI
InChI=1S/C65H87N11O9S3/c1-7-13-22-44(10-4)41-83-36-19-33-66-86(77,78)47-29-31-51-54(39-47)63-71-59-50-26-17-16-25-49(50)58(69-59)70-62-53-27-18-28-56(88(81,82)68-35-21-38-85-43-46(12-6)24-15-9-3)57(53)65(76-62)75-61-52-32-30-48(40-55(52)64(74-61)73-60(51)72-63)87(79,80)67-34-20-37-84-42-45(11-5)23-14-8-2/h16-18,25-32,39-40,44-46,66-68H,7-15,19-24,33-38,41-43H2,1-6H3,(H2,69,70,71,72,73,74,75,76)
InChIKey
DLFZKPHRCITJJY-UHFFFAOYSA-N
Compound name
5-N,24-N,33-N-tris[3-(2-ethylhexoxy)propyl]-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(37),2,4(9),5,7,10(40),11,13,15,17,19(39),21,23,25,27,29,31(36),32,34-nonadecaene-5,24,33-trisulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1261.5851 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1262.5924 325.7
[M+Na]+ 1284.5743 341.6
[M-H]- 1260.5778 322.5
[M+NH4]+ 1279.6189 330.1
[M+K]+ 1300.5483 325.5
[M+H-H2O]+ 1244.5824 306.9
[M+HCOO]- 1306.5833 329.4
[M+CH3COO]- 1320.5990 330.3
[M+Na-2H]- 1282.5598 316.3
[M]+ 1261.5846 364.0
[M]- 1261.5856 364.0
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.