CID 139031841

Barium (29h,31h-phthalocyaninedisulphonato(4-)-n29,n30,n31,n32)cuprate(2-)

Structural Information

Molecular Formula
C32H18N8O6S2
SMILES
C1=CC=C2C(=C1)C3=NC2=NC4=NC(=NC5=NC(=NC6=C7C(=C(N6)N3)C=CC=C7S(=O)(=O)O)C8=CC=CC=C85)C9=C4C(=CC=C9)S(=O)(=O)O
InChI
InChI=1S/C32H18N8O6S2/c41-47(42,43)21-13-5-11-19-23(21)32-38-28-18-10-4-2-8-16(18)26(34-28)36-30-20-12-6-14-22(48(44,45)46)24(20)31(40-30)37-27-17-9-3-1-7-15(17)25(33-27)35-29(19)39-32/h1-14H,(H,41,42,43)(H,44,45,46)(H2,33,34,35,36,37,38,39,40)
InChIKey
SBHUSIRETWEGHQ-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(40),4(9),5,7,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene-5,23-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

674.0791 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.08638 244.9
[M+Na]+ 697.06832 259.9
[M-H]- 673.07182 239.1
[M+NH4]+ 692.11292 248.2
[M+K]+ 713.04226 247.7
[M+H-H2O]+ 657.07636 217.9
[M+HCOO]- 719.07730 249.5
[M+CH3COO]- 733.09295 252.5
[M+Na-2H]- 695.05377 223.2
[M]+ 674.07855 270.8
[M]- 674.07965 270.8
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.