CID 135406773

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=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)S(=O)(=O)O)C(=N7)N=C2N3)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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

54
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]+ 834.99998 251.0
[M+Na]+ 856.98192 268.4
[M-H]- 832.98542 247.7
[M+NH4]+ 852.02652 255.9
[M+K]+ 872.95586 253.6
[M+H-H2O]+ 816.98996 236.6
[M+HCOO]- 878.99090 256.9
[M+CH3COO]- 893.00655 259.6
[M+Na-2H]- 854.96737 231.9
[M]+ 833.99215 281.4
[M]- 833.99325 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

patents stripe