PubChemLite - 2-naphthalenecarboxamide, 4,4'-((3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl)bis(2,1-diazenediyl))bis(3-hydroxy-n-phenyl- (C46H30Cl2N6O4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=C(C=C4)C5=CC(=C(C=C5)N=NC6=C(C(=CC7=CC=CC=C76)C(=O)NC8=CC=CC=C8)O)Cl)Cl

InChI

InChI=1S/C46H30Cl2N6O4/c47-37-25-27(19-21-39(37)51-53-41-33-17-9-7-11-29(33)23-35(43(41)55)45(57)49-31-13-3-1-4-14-31)28-20-22-40(38(48)26-28)52-54-42-34-18-10-8-12-30(34)24-36(44(42)56)46(58)50-32-15-5-2-6-16-32/h1-26,55-56H,(H,49,57)(H,50,58)

InChIKey

XJYCALFJFALYAH-UHFFFAOYSA-N

Compound name

4-[[2-chloro-4-[3-chloro-4-[[2-hydroxy-3-(phenylcarbamoyl)naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide

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]+	801.17781	277.5
[M+Na]+	823.15975	281.5
[M-H]-	799.16325	295.5
[M+NH4]+	818.20435	273.0
[M+K]+	839.13369	277.3
[M+H-H2O]+	783.16779	260.5
[M+HCOO]-	845.16873	292.2
[M+CH3COO]-	859.18438	280.0
[M+Na-2H]-	821.14520	281.4
[M]+	800.16998	284.7
[M]-	800.17108	284.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.17781

277.5

[M+Na]+

823.15975

281.5

[M-H]-

799.16325

295.5

[M+NH4]+

818.20435

273.0

[M+K]+

839.13369

277.3

[M+H-H2O]+

783.16779

260.5

[M+HCOO]-

845.16873

292.2

[M+CH3COO]-

859.18438

280.0

[M+Na-2H]-

821.14520

281.4

[M]+

800.16998

284.7

[M]-

800.17108

284.7

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

2-naphthalenecarboxamide, 4,4'-((3,3'-dichloro(1,1'-biphenyl)-4,4'-diyl)bis(2,1-diazenediyl))bis(3-hydroxy-n-phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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