PubChemLite - 90268-23-8 (C33H28Cl2N6O5)

Structural Information

Molecular Formula

SMILES

CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=C(C=C2)C3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)OC)Cl)Cl

InChI

InChI=1S/C33H28Cl2N6O5/c1-19(42)30(32(44)36-23-7-5-4-6-8-23)40-38-28-15-9-21(17-26(28)34)22-10-16-29(27(35)18-22)39-41-31(20(2)43)33(45)37-24-11-13-25(46-3)14-12-24/h4-18,30-31H,1-3H3,(H,36,44)(H,37,45)

InChIKey

DHHOHVWWZLHYBC-UHFFFAOYSA-N

Compound name

2-[[2-chloro-4-[3-chloro-4-[[1-(4-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-3-oxo-N-phenylbutanamide

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]+	659.15712	257.9
[M+Na]+	681.13906	259.4
[M-H]-	657.14256	273.5
[M+NH4]+	676.18366	258.9
[M+K]+	697.11300	257.6
[M+H-H2O]+	641.14710	245.3
[M+HCOO]-	703.14804	276.4
[M+CH3COO]-	717.16369	289.3
[M+Na-2H]-	679.12451	255.6
[M]+	658.14929	267.2
[M]-	658.15039	267.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.15712

257.9

[M+Na]+

681.13906

259.4

[M-H]-

657.14256

273.5

[M+NH4]+

676.18366

258.9

[M+K]+

697.11300

257.6

[M+H-H2O]+

641.14710

245.3

[M+HCOO]-

703.14804

276.4

[M+CH3COO]-

717.16369

289.3

[M+Na-2H]-

679.12451

255.6

[M]+

658.14929

267.2

[M]-

658.15039

267.2

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

90268-23-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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