PubChemLite - 129477-60-7 (C31H34ClN3O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C(C2)C(=O)NC3=CC=CC=C3Cl)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C31H34ClN3O9/c1-39-23-13-18(14-24(40-2)27(23)43-5)30(37)34-11-12-35(22(17-34)29(36)33-21-10-8-7-9-20(21)32)31(38)19-15-25(41-3)28(44-6)26(16-19)42-4/h7-10,13-16,22H,11-12,17H2,1-6H3,(H,33,36)

InChIKey

NRRYHQKEBUXUNQ-UHFFFAOYSA-N

Compound name

N-(2-chlorophenyl)-1,4-bis(3,4,5-trimethoxybenzoyl)piperazine-2-carboxamide

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]+	628.20564	243.5
[M+Na]+	650.18758	247.1
[M-H]-	626.19108	253.2
[M+NH4]+	645.23218	242.0
[M+K]+	666.16152	246.1
[M+H-H2O]+	610.19562	230.3
[M+HCOO]-	672.19656	252.8
[M+CH3COO]-	686.21221	268.1
[M+Na-2H]-	648.17303	237.4
[M]+	627.19781	253.5
[M]-	627.19891	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.20564

243.5

[M+Na]+

650.18758

247.1

[M-H]-

626.19108

253.2

[M+NH4]+

645.23218

242.0

[M+K]+

666.16152

246.1

[M+H-H2O]+

610.19562

230.3

[M+HCOO]-

672.19656

252.8

[M+CH3COO]-

686.21221

268.1

[M+Na-2H]-

648.17303

237.4

[M]+

627.19781

253.5

[M]-

627.19891

253.5

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

129477-60-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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