PubChemLite - Chembl388845 (C32H46N4O9)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)NCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C32H46N4O9/c1-9-11-34(12-10-2)32(39)33-19-23-20-35(30(37)21-15-24(40-3)28(44-7)25(16-21)41-4)13-14-36(23)31(38)22-17-26(42-5)29(45-8)27(18-22)43-6/h15-18,23H,9-14,19-20H2,1-8H3,(H,33,39)

InChIKey

JDYDOYUOUCWEHP-UHFFFAOYSA-N

Compound name

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

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]+	631.33378	251.1
[M+Na]+	653.31572	251.2
[M-H]-	629.31922	258.0
[M+NH4]+	648.36032	249.3
[M+K]+	669.28966	252.5
[M+H-H2O]+	613.32376	237.9
[M+HCOO]-	675.32470	264.9
[M+CH3COO]-	689.34035	277.6
[M+Na-2H]-	651.30117	243.3
[M]+	630.32595	261.6
[M]-	630.32705	261.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.33378

251.1

[M+Na]+

653.31572

251.2

[M-H]-

629.31922

258.0

[M+NH4]+

648.36032

249.3

[M+K]+

669.28966

252.5

[M+H-H2O]+

613.32376

237.9

[M+HCOO]-

675.32470

264.9

[M+CH3COO]-

689.34035

277.6

[M+Na-2H]-

651.30117

243.3

[M]+

630.32595

261.6

[M]-

630.32705

261.6

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

Chembl388845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe