PubChemLite - Nsc649805 (C35H37NO7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)C(=O)C2C(=O)C(C(=O)CC2(C)C)CC(C3=CC=C(C=C3)OC)C(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C35H37NO7/c1-20-8-7-9-21(2)30(20)36-34(41)33(40)29-32(39)27(28(37)19-35(29,3)4)18-26(22-10-14-24(42-5)15-11-22)31(38)23-12-16-25(43-6)17-13-23/h7-17,26-27,29H,18-19H2,1-6H3,(H,36,41)

InChIKey

NKWMHORWBJWYDH-UHFFFAOYSA-N

Compound name

2-[5-[2,3-bis(4-methoxyphenyl)-3-oxopropyl]-2,2-dimethyl-4,6-dioxocyclohexyl]-N-(2,6-dimethylphenyl)-2-oxoacetamide

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]+	584.26428	239.1
[M+Na]+	606.24622	241.6
[M-H]-	582.24972	250.5
[M+NH4]+	601.29082	242.7
[M+K]+	622.22016	239.6
[M+H-H2O]+	566.25426	227.5
[M+HCOO]-	628.25520	253.0
[M+CH3COO]-	642.27085	265.9
[M+Na-2H]-	604.23167	231.2
[M]+	583.25645	242.3
[M]-	583.25755	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.26428

239.1

[M+Na]+

606.24622

241.6

[M-H]-

582.24972

250.5

[M+NH4]+

601.29082

242.7

[M+K]+

622.22016

239.6

[M+H-H2O]+

566.25426

227.5

[M+HCOO]-

628.25520

253.0

[M+CH3COO]-

642.27085

265.9

[M+Na-2H]-

604.23167

231.2

[M]+

583.25645

242.3

[M]-

583.25755

242.3

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

Nsc649805

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe