PubChemLite - Einecs 248-757-8 (C36H46N2O5)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)NC1=CC=CC(=C1)C(=O)CC(=O)NC2=CC=CC=C2OC)OC3=C(C=C(C=C3)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C36H46N2O5/c1-9-30(43-31-20-19-25(35(4,5)10-2)22-27(31)36(6,7)11-3)34(41)37-26-16-14-15-24(21-26)29(39)23-33(40)38-28-17-12-13-18-32(28)42-8/h12-22,30H,9-11,23H2,1-8H3,(H,37,41)(H,38,40)

InChIKey

MYERYINJLCIOKL-UHFFFAOYSA-N

Compound name

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[3-(2-methoxyanilino)-3-oxopropanoyl]phenyl]butanamide

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]+	587.34798	247.3
[M+Na]+	609.32992	246.5
[M-H]-	585.33342	255.0
[M+NH4]+	604.37452	248.9
[M+K]+	625.30386	244.1
[M+H-H2O]+	569.33796	236.1
[M+HCOO]-	631.33890	261.4
[M+CH3COO]-	645.35455	268.4
[M+Na-2H]-	607.31537	243.2
[M]+	586.34015	252.5
[M]-	586.34125	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.34798

247.3

[M+Na]+

609.32992

246.5

[M-H]-

585.33342

255.0

[M+NH4]+

604.37452

248.9

[M+K]+

625.30386

244.1

[M+H-H2O]+

569.33796

236.1

[M+HCOO]-

631.33890

261.4

[M+CH3COO]-

645.35455

268.4

[M+Na-2H]-

607.31537

243.2

[M]+

586.34015

252.5

[M]-

586.34125

252.5

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

Einecs 248-757-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe