CID 172929829

Nickel(ii) phthalocyanine-tetrasulfonic acid tetrasodium salt

Structural Information

Molecular Formula
C32H18N8O12S4
SMILES
C1=CC2=C3N=C4C5=C(C=C(C=C5)S(=O)(=O)O)C(=NC6=NC(=NC7=NC(=NC(=N3)C2=CC1S(=O)(=O)O)C8=C7C=CC(=C8)S(=O)(=O)O)C9=C6C=CC(=C9)S(=O)(=O)O)N4
InChI
InChI=1S/C32H18N8O12S4/c41-53(42,43)13-1-5-17-21(9-13)29-34-25(17)33-26-18-6-2-15(55(47,48)49)11-23(18)31(35-26)40-32-24-12-16(56(50,51)52)4-8-20(24)28(39-32)38-30-22-10-14(54(44,45)46)3-7-19(22)27(36-29)37-30/h1-12,15H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,33,34,35,36,37,38,39,40)
InChIKey
PWLHYWUJYRQVKI-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(40),11,13(18),14,16,19(39),20,22(27),23,25,28,30,32,35-nonadecaene-6,15,24,34-tetrasulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

833.9927 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.99998 250.3
[M+Na]+ 856.98192 267.3
[M-H]- 832.98542 246.8
[M+NH4]+ 852.02652 254.9
[M+K]+ 872.95586 252.5
[M+H-H2O]+ 816.98996 235.9
[M+HCOO]- 878.99090 256.1
[M+CH3COO]- 893.00655 258.8
[M+Na-2H]- 854.96737 231.3
[M]+ 833.99215 279.7
[M]- 833.99325 279.7
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.