PubChemLite - Chembl388847 (C34H42N4O9)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)NCC2CN(CCN2C(=O)C3=CC(=C(C(=C3)OC)OC)OC)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C34H42N4O9/c1-20-10-9-11-21(2)29(20)36-34(41)35-18-24-19-37(32(39)22-14-25(42-3)30(46-7)26(15-22)43-4)12-13-38(24)33(40)23-16-27(44-5)31(47-8)28(17-23)45-6/h9-11,14-17,24H,12-13,18-19H2,1-8H3,(H2,35,36,41)

InChIKey

KWPVNQRLSINHKT-UHFFFAOYSA-N

Compound name

1-[[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl]-3-(2,6-dimethylphenyl)urea

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]+	651.30245	256.7
[M+Na]+	673.28439	258.0
[M-H]-	649.28789	266.1
[M+NH4]+	668.32899	253.1
[M+K]+	689.25833	258.2
[M+H-H2O]+	633.29243	242.3
[M+HCOO]-	695.29337	270.0
[M+CH3COO]-	709.30902	279.8
[M+Na-2H]-	671.26984	249.5
[M]+	650.29462	264.6
[M]-	650.29572	264.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.30245

256.7

[M+Na]+

673.28439

258.0

[M-H]-

649.28789

266.1

[M+NH4]+

668.32899

253.1

[M+K]+

689.25833

258.2

[M+H-H2O]+

633.29243

242.3

[M+HCOO]-

695.29337

270.0

[M+CH3COO]-

709.30902

279.8

[M+Na-2H]-

671.26984

249.5

[M]+

650.29462

264.6

[M]-

650.29572

264.6

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

Chembl388847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe