CID 5282330

Nickel, [29h,31h-phthalocyaninato(2-)-.kappa.n29,.kappa.n30,.kappa.n31,.kappa.n32]-, (sp-4-1)-

Structural Information

Molecular Formula
C32H18N8
SMILES
C1=CC=C2C(=C1)C3=NC4=C5C=CC=CC5=C(N4)N=C6C7=CC=CC=C7C(=N6)N=C8C9=CC=CC=C9C(=N8)N=C2N3
InChI
InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)
InChIKey
IEQIEDJGQAUEQZ-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-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2310
References

34666
Patents

514.16547 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.17275 181.5
[M+Na]+ 537.15469 193.0
[M-H]- 513.15819 182.4
[M+NH4]+ 532.19929 189.3
[M+K]+ 553.12863 185.7
[M+H-H2O]+ 497.16273 174.9
[M+HCOO]- 559.16367 189.9
[M+CH3COO]- 573.17932 188.1
[M+Na-2H]- 535.14014 184.7
[M]+ 514.16492 188.0
[M]- 514.16602 188.0
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.