CID 164540

Copper, (2,9,16,23-tetranitro-29h,31h-phthalocyaninato(2-)-kappan29,kappan30,kappan31,kappan32)-, (sp-4-1)-

Structural Information

Molecular Formula
C32H12N12O8
SMILES
C1=CC2=C(C=C1N([O-])[O-])C3=NC4=NC(=NC5=NC(=NC6=NC(=NC2=N3)C7=C6C=CC(=C7)[N+](=O)[O-])C8=C5C=CC(=C8)[N+](=O)[O-])C9=C4C=CC(=C9)[N+](=O)[O-]
InChI
InChI=1S/C32H12N12O8/c45-41(46)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(42(47)48)2-6-18(22)27(34-30)39-32-24-12-16(44(51)52)4-8-20(24)28(36-32)40-31-23-11-15(43(49)50)3-7-19(23)26(35-31)38-29/h1-12H/q-2
InChIKey
IFHGQUQXNMWXOM-UHFFFAOYSA-N
Compound name
15,24,33-trinitro-N,N-dioxido-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(37),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-icosaen-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.0901 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.09738 216.9
[M+Na]+ 715.07932 224.1
[M-H]- 691.08282 218.4
[M+NH4]+ 710.12392 222.8
[M+K]+ 731.05326 221.8
[M+H-H2O]+ 675.08736 206.6
[M+HCOO]- 737.08830 224.5
[M+CH3COO]- 751.10395 252.5
[M+Na-2H]- 713.06477 237.3
[M]+ 692.08955 268.5
[M]- 692.09065 268.5
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.