PubChemLite - 41709-76-6 (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	295.7
[M+Na]+	823.15975	315.3
[M+NH4]+	818.20435	301.5
[M+K]+	839.13369	300.2
[M-H]-	799.16325	312.2
[M+Na-2H]-	821.14520	308.8
[M]+	800.16998	304.0
[M]-	800.17108	304.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

801.17781

295.7

[M+Na]+

823.15975

315.3

[M+NH4]+

818.20435

301.5

[M+K]+

839.13369

300.2

[M-H]-

799.16325

312.2

[M+Na-2H]-

821.14520

308.8

[M]+

800.16998

304.0

[M]-

800.17108

304.0

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

41709-76-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe