CID 135993885

Trihydrogen (29h,31h-phthalocyaninetrisulphonato(5-)-n29,n30,n31,n32)cuprate(3-), compound with n,n'-di(o-tolyl)guanidine (1:3)

Structural Information

Molecular Formula
C32H18N8O9S3
SMILES
C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=CC(=C8)S(=O)(=O)O)C(=N7)N=C2N3)S(=O)(=O)O)C9=C4C=CC(=C9)S(=O)(=O)O
InChI
InChI=1S/C32H18N8O9S3/c41-50(42,43)14-5-8-19-22(11-14)30-36-27(19)34-25-17-3-1-2-4-18(17)26(33-25)35-28-20-9-6-15(51(44,45)46)12-23(20)31(37-28)40-32-24-13-16(52(47,48)49)7-10-21(24)29(38-30)39-32/h1-13H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,33,34,35,36,37,38,39,40)
InChIKey
MOMQATGXEVVBPO-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),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,15,34-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.0359 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.04318 248.2
[M+Na]+ 777.02512 264.8
[M-H]- 753.02862 243.8
[M+NH4]+ 772.06972 252.5
[M+K]+ 792.99906 250.9
[M+H-H2O]+ 737.03316 231.7
[M+HCOO]- 799.03410 253.7
[M+CH3COO]- 813.04975 256.5
[M+Na-2H]- 775.01057 227.4
[M]+ 754.03535 277.3
[M]- 754.03645 277.3
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.