PubChemLite - Einecs 263-964-3 (C37H46N2O4)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCCCCNC(=O)C2=C(C3=CC=CC=C3C(=C2)OC4=CC=C(C=C4)N)O)C(C)(C)CC

InChI

InChI=1S/C37H46N2O4/c1-7-36(3,4)25-15-20-32(31(23-25)37(5,6)8-2)42-22-12-11-21-39-35(41)30-24-33(43-27-18-16-26(38)17-19-27)28-13-9-10-14-29(28)34(30)40/h9-10,13-20,23-24,40H,7-8,11-12,21-22,38H2,1-6H3,(H,39,41)

InChIKey

IRSKGCDDLMCVBY-UHFFFAOYSA-N

Compound name

4-(4-aminophenoxy)-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]+	583.35304	251.6
[M+Na]+	605.33498	253.0
[M-H]-	581.33848	258.6
[M+NH4]+	600.37958	254.0
[M+K]+	621.30892	247.9
[M+H-H2O]+	565.34302	239.8
[M+HCOO]-	627.34396	264.8
[M+CH3COO]-	641.35961	266.6
[M+Na-2H]-	603.32043	250.0
[M]+	582.34521	255.4
[M]-	582.34631	255.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.35304

251.6

[M+Na]+

605.33498

253.0

[M-H]-

581.33848

258.6

[M+NH4]+

600.37958

254.0

[M+K]+

621.30892

247.9

[M+H-H2O]+

565.34302

239.8

[M+HCOO]-

627.34396

264.8

[M+CH3COO]-

641.35961

266.6

[M+Na-2H]-

603.32043

250.0

[M]+

582.34521

255.4

[M]-

582.34631

255.4

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

Einecs 263-964-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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