CID 16131227

Copper, (n,n',n'',n'''-tetrakis(2-(2,5-dimethoxyphenyl)-1-methylethyl)-29h,31h-phthalocyanine-1,8,15,22-tetrasulfonamidato(2-)-kappan29,kappan30,kappan31,kappan32)-, (sp-4-1)-

Structural Information

Molecular Formula
C76H78N12O16S4
SMILES
CC(CC1=C(C=CC(=C1)OC)OC)NS(=O)(=O)C2=CC3=C(C=C2)C4=NC5=NC(=NC6=C7C=C(C=CC7=C(N6)N=C8C9=C(C=CC(=C9)S(=O)(=O)NC(C)CC1=C(C=CC(=C1)OC)OC)C(=N8)N=C3N4)S(=O)(=O)NC(C)CC1=C(C=CC(=C1)OC)OC)C1=C5C=CC=C1S(=O)(=O)NC(C)CC1=C(C=CC(=C1)OC)OC
InChI
InChI=1S/C76H78N12O16S4/c1-41(30-45-34-49(97-5)16-26-63(45)101-9)85-105(89,90)53-20-23-56-60(38-53)73-78-69(56)77-72-59-14-13-15-67(108(95,96)88-44(4)33-48-37-52(100-8)19-29-66(48)104-12)68(59)76(83-72)84-75-62-40-55(107(93,94)87-43(3)32-47-36-51(99-7)18-28-65(47)103-11)22-25-58(62)71(82-75)81-74-61-39-54(21-24-57(61)70(79-73)80-74)106(91,92)86-42(2)31-46-35-50(98-6)17-27-64(46)102-10/h13-29,34-44,85-88H,30-33H2,1-12H3,(H2,77,78,79,80,81,82,83,84)
InChIKey
VHIVKOITPIWYMS-UHFFFAOYSA-N
Compound name
5-N,16-N,25-N,34-N-tetrakis[1-(2,5-dimethoxyphenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaene-5,16,25,34-tetrasulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1542.4541 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1543.4614 309.7
[M+Na]+ 1565.4433 329.3
[M-H]- 1541.4468 313.4
[M+NH4]+ 1560.4879 317.6
[M+K]+ 1581.4173 311.5
[M+H-H2O]+ 1525.4514 295.2
[M+HCOO]- 1587.4523 317.1
[M+CH3COO]- 1601.4680 317.9
[M+Na-2H]- 1563.4288 313.4
[M]+ 1542.4536 358.3
[M]- 1542.4546 358.3
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.