CID 135483415

Zinc(ii) 2,9,16,23-tetra(carboxy)phthalocyanine

Structural Information

Molecular Formula
C36H18N8O8
SMILES
C1=CC2=C(C=C1C(=O)O)C3=NC4=NC(=NC5=C6C=CC(=CC6=C(N5)N=C7C8=C(C=C(C=C8)C(=O)O)C(=N7)N=C2N3)C(=O)O)C9=C4C=CC(=C9)C(=O)O
InChI
InChI=1S/C36H18N8O8/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29/h1-12H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44)
InChIKey
BXCQAKXPAYQXGF-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(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

690.12476 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.13204 239.3
[M+Na]+ 713.11398 250.3
[M-H]- 689.11748 234.0
[M+NH4]+ 708.15858 241.8
[M+K]+ 729.08792 240.4
[M+H-H2O]+ 673.12202 219.3
[M+HCOO]- 735.12296 243.1
[M+CH3COO]- 749.13861 246.3
[M+Na-2H]- 711.09943 221.8
[M]+ 690.12421 266.7
[M]- 690.12531 266.7
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

patents stripe