CID 5742784

Cobaltate(4-), (29h,31h-phthalocyanine-2,9,16,23-tetrasulfonato(6-)-kappan29,kappan30,kappan31,kappan32)-, hydrogen (1:4), (sp-4-1)-

Structural Information

Molecular Formula
C32H18N8O12S4
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)C3=NC4=NC(=NC5=NC(=NC6=C7C=CC(=CC7=C(N6)N=C2N3)S(=O)(=O)O)C8=C5C=CC(=C8)S(=O)(=O)O)C9=C4C=CC(=C9)S(=O)(=O)O
InChI
InChI=1S/C32H18N8O12S4/c41-53(42,43)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(54(44,45)46)2-6-18(22)27(34-30)39-32-24-12-16(56(50,51)52)4-8-20(24)28(36-32)40-31-23-11-15(55(47,48)49)3-7-19(23)26(35-31)38-29/h1-12H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H2,33,34,35,36,37,38,39,40)
InChIKey
NUSQOFAKCBLANB-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(37),2,4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

55
References

0
Patents

833.9927 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.999976 251.0
[M+Na]+ 856.981918 268.4
[M-H]- 832.985424 247.7
[M+NH4]+ 852.026523 255.9
[M+K]+ 872.955858 253.6
[M+H-H2O]+ 816.989960 236.6
[M+HCOO]- 878.990901 256.9
[M+CH3COO]- 893.006551 259.6
[M+Na-2H]- 854.967366 231.9
[M]+ 833.99215142 281.4
[M]- 833.99324858 281.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.