CID 126843375

Copper, (n,n',n'',n'''-tetrakis(2-(2,5-dihydroxyphenyl)-1-methylethyl)-29h,31h-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-kappan29,kappan30,kappan31,kappan32)-, (sp-4-1)-

Structural Information

Molecular Formula
C68H62N12O16S4
SMILES
CC(CC1=C(C=CC(=C1)O)O)NS(=O)(=O)C2=CC3=C(C=C2)C4=NC5=C6C=C(C=CC6=C(N5)N=C7C8=C(C=CC(=C8)S(=O)(=O)NC(C)CC9=C(C=CC(=C9)O)O)C(=N7)N=C1C2=C(C=CC=C2S(=O)(=O)NC(C)CC2=C(C=CC(=C2)O)O)C(=NC3=N4)N1)S(=O)(=O)NC(C)CC1=C(C=CC(=C1)O)O
InChI
InChI=1S/C68H62N12O16S4/c1-33(22-37-26-41(81)8-18-55(37)85)77-97(89,90)45-12-15-48-52(30-45)65-69-61(48)71-66-54-32-47(99(93,94)79-35(3)24-39-28-43(83)10-20-57(39)87)14-17-50(54)63(73-66)75-68-60-51(6-5-7-59(60)100(95,96)80-36(4)25-40-29-44(84)11-21-58(40)88)64(76-68)74-67-53-31-46(13-16-49(53)62(70-65)72-67)98(91,92)78-34(2)23-38-27-42(82)9-19-56(38)86/h5-21,26-36,77-88H,22-25H2,1-4H3,(H2,69,70,71,72,73,74,75,76)
InChIKey
NEBGBNZGLBZUSS-UHFFFAOYSA-N
Compound name
5-N,15-N,24-N,33-N-tetrakis[1-(2,5-dihydroxyphenyl)propan-2-yl]-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),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-5,15,24,33-tetrasulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1430.329 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1431.3363 309.3
[M+Na]+ 1453.3182 328.2
[M-H]- 1429.3217 312.3
[M+NH4]+ 1448.3628 316.8
[M+K]+ 1469.2922 313.4
[M+H-H2O]+ 1413.3263 294.1
[M+HCOO]- 1475.3272 316.2
[M+CH3COO]- 1489.3429 317.0
[M+Na-2H]- 1451.3037 311.3
[M]+ 1430.3285 356.1
[M]- 1430.3295 356.1
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.