PubChemLite - Einecs 226-335-4 (C34H42N2O5)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)C1=CC(=C(C=C1)OCC(=O)NC2=CC=CC(=C2)C(=O)CC(=O)NC3=CC=CC=C3OC)C(C)(C)CC

InChI

InChI=1S/C34H42N2O5/c1-8-33(3,4)24-17-18-29(26(20-24)34(5,6)9-2)41-22-32(39)35-25-14-12-13-23(19-25)28(37)21-31(38)36-27-15-10-11-16-30(27)40-7/h10-20H,8-9,21-22H2,1-7H3,(H,35,39)(H,36,38)

InChIKey

JFJMYNRTYJNQHB-UHFFFAOYSA-N

Compound name

3-[3-[[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetyl]amino]phenyl]-N-(2-methoxyphenyl)-3-oxopropanamide

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]+	559.31668	240.2
[M+Na]+	581.29862	240.6
[M-H]-	557.30212	248.2
[M+NH4]+	576.34322	243.1
[M+K]+	597.27256	237.7
[M+H-H2O]+	541.30666	229.0
[M+HCOO]-	603.30760	256.0
[M+CH3COO]-	617.32325	262.0
[M+Na-2H]-	579.28407	238.0
[M]+	558.30885	245.3
[M]-	558.30995	245.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.31668

240.2

[M+Na]+

581.29862

240.6

[M-H]-

557.30212

248.2

[M+NH4]+

576.34322

243.1

[M+K]+

597.27256

237.7

[M+H-H2O]+

541.30666

229.0

[M+HCOO]-

603.30760

256.0

[M+CH3COO]-

617.32325

262.0

[M+Na-2H]-

579.28407

238.0

[M]+

558.30885

245.3

[M]-

558.30995

245.3

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

Einecs 226-335-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe