CID 138398860

Copper(3+), (n,n,n,n',n',n',n'',n'',n''-nonamethyl-29h,31h-phthalocyanine-c,c,c-trimethanaminiumato(2-)-kappan29,kappan30,kappan31,kappan32)-, chloride (1:3)

Structural Information

Molecular Formula
C44H48N11
SMILES
C[N+](C)(C)CC1=CC2=C(C=C1)C3=NC2=NC4=C5C=C(C=CC5=C(N4)NC6=NC(=NC7=NC(=N3)C8=C7C=C(C=C8)C[N+](C)(C)C)C9=CC=CC=C96)C[N+](C)(C)C
InChI
InChI=1S/C44H48N11/c1-53(2,3)23-26-14-17-31-34(20-26)42-48-38-30-13-11-10-12-29(30)37(45-38)46-39-32-18-15-27(24-54(4,5)6)21-35(32)43(50-39)52-44-36-22-28(25-55(7,8)9)16-19-33(36)41(51-44)47-40(31)49-42/h10-22H,23-25H2,1-9H3,(H2,45,46,47,48,49,50,51,52)/q+3
InChIKey
QYYARUCAGBEGET-UHFFFAOYSA-N
Compound name
[16,24-bis[(trimethylazaniumyl)methyl]-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(18),14,16,19,21,23,25,27,30(37),31,33,35-nonadecaen-6-yl]methyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.4094 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.41668 233.1
[M+Na]+ 753.39862 235.2
[M-H]- 729.40212 236.0
[M+NH4]+ 748.44322 233.5
[M+K]+ 769.37256 218.8
[M+H-H2O]+ 713.40666 231.8
[M+HCOO]- 775.40760 235.5
[M+CH3COO]- 789.42325 267.8
[M+Na-2H]- 751.38407 246.2
[M]+ 730.40885 237.8
[M]- 730.40995 237.8
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.