PubChemLite - Einecs 250-944-4 (C39H47N3O4)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)N=NC4=CC=CC=C4C(=O)C)O)C(C)(C)CC

InChI

InChI=1S/C39H47N3O4/c1-8-38(4,5)27-20-21-35(32(24-27)39(6,7)9-2)46-23-15-14-22-40-37(45)31-25-34(29-17-10-11-18-30(29)36(31)44)42-41-33-19-13-12-16-28(33)26(3)43/h10-13,16-21,24-25,44H,8-9,14-15,22-23H2,1-7H3,(H,40,45)

InChIKey

KONWYIUWNVFTHQ-UHFFFAOYSA-N

Compound name

4-[(2-acetylphenyl)diazenyl]-N-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butyl]-1-hydroxynaphthalene-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]+	622.36388	260.5
[M+Na]+	644.34582	261.2
[M-H]-	620.34932	270.2
[M+NH4]+	639.39042	262.2
[M+K]+	660.31976	257.2
[M+H-H2O]+	604.35386	247.6
[M+HCOO]-	666.35480	276.8
[M+CH3COO]-	680.37045	280.8
[M+Na-2H]-	642.33127	259.4
[M]+	621.35605	266.6
[M]-	621.35715	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

622.36388

260.5

[M+Na]+

644.34582

261.2

[M-H]-

620.34932

270.2

[M+NH4]+

639.39042

262.2

[M+K]+

660.31976

257.2

[M+H-H2O]+

604.35386

247.6

[M+HCOO]-

666.35480

276.8

[M+CH3COO]-

680.37045

280.8

[M+Na-2H]-

642.33127

259.4

[M]+

621.35605

266.6

[M]-

621.35715

266.6

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

Einecs 250-944-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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