Vanadium, [c,c,c,c,c,c,c,c-octafluoro-n,n',n'',n''',n'''',n''''',n'''''',n'''''''-octaphenyl-29h,31h-phthalocyanine-c,c,c,c,c,c,c,c-octaminato(2-)-.kappa.n29,.kappa.n30,.kappa.n31,.kappa.n32]oxo- (C80H52F8N16)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=C(C3=C(C(=C2NC4=CC=CC=C4)F)C5=NC6=C7C(=C(N6)N=C8C9=C(C(=C(C(=C9F)NC1=CC=CC=C1)NC1=CC=CC=C1)F)C(=NC1=C2C(=C(N1)N=C3N5)C(=C(C(=C2F)NC1=CC=CC=C1)NC1=CC=CC=C1)F)N8)C(=C(C(=C7F)NC1=CC=CC=C1)NC1=CC=CC=C1)F)F

InChI

InChI=1S/C80H52F8N16/c81-57-49-50(58(82)66(90-42-27-11-2-12-28-42)65(57)89-41-25-9-1-10-26-41)74-97-73(49)101-75-51-52(60(84)68(92-44-31-15-4-16-32-44)67(59(51)83)91-43-29-13-3-14-30-43)77(98-75)103-79-55-56(64(88)72(96-48-39-23-8-24-40-48)71(63(55)87)95-47-37-21-7-22-38-47)80(100-79)104-78-54-53(76(99-78)102-74)61(85)69(93-45-33-17-5-18-34-45)70(62(54)86)94-46-35-19-6-20-36-46/h1-40,89-96H,(H4,97,98,99,100,101,102,103,104)

InChIKey

TUPSXVMCLOCJQJ-UHFFFAOYSA-N

Compound name

5,8,14,17,23,26,32,35-octafluoro-6-N,7-N,15-N,16-N,24-N,25-N,33-N,34-N-octakis-phenyl-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),14,16,19,21,23,25,27,29,31(36),32,34-octadecaene-6,7,15,16,24,25,33,34-octamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1389.450676	252.5
[M+Na]+	1411.432618	270.3
[M-H]-	1387.436124	255.1
[M+NH4]+	1406.477223	260.5
[M+K]+	1427.406558	261.5
[M+H-H2O]+	1371.440660	238.2
[M+HCOO]-	1433.441601	261.1
[M+CH3COO]-	1447.457251	263.0
[M+Na-2H]-	1409.418066	266.7
[M]+	1388.44285142	300.8
[M]-	1388.44394858	300.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1389.450676

252.5

[M+Na]+

1411.432618

270.3

[M-H]-

1387.436124

255.1

[M+NH4]+

1406.477223

260.5

[M+K]+

1427.406558

261.5

[M+H-H2O]+

1371.440660

238.2

[M+HCOO]-

1433.441601

261.1

[M+CH3COO]-

1447.457251

263.0

[M+Na-2H]-

1409.418066

266.7

[M]+

1388.44285142

300.8

[M]-

1388.44394858

300.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Vanadium, [c,c,c,c,c,c,c,c-octafluoro-n,n',n'',n''',n'''',n''''',n'''''',n'''''''-octaphenyl-29h,31h-phthalocyanine-c,c,c,c,c,c,c,c-octaminato(2-)-.kappa.n29,.kappa.n30,.kappa.n31,.kappa.n32]oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe