PubChemLite - 129477-62-9 (C32H37N3O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C(C2)C(=O)NCC3=CC=CC=C3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C32H37N3O9/c1-39-24-14-21(15-25(40-2)28(24)43-5)31(37)34-12-13-35(23(19-34)30(36)33-18-20-10-8-7-9-11-20)32(38)22-16-26(41-3)29(44-6)27(17-22)42-4/h7-11,14-17,23H,12-13,18-19H2,1-6H3,(H,33,36)

InChIKey

HRVNKVXEICFVIB-UHFFFAOYSA-N

Compound name

N-benzyl-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]+	608.26028	243.8
[M+Na]+	630.24222	245.3
[M-H]-	606.24572	252.9
[M+NH4]+	625.28682	241.6
[M+K]+	646.21616	245.0
[M+H-H2O]+	590.25026	229.4
[M+HCOO]-	652.25120	256.9
[M+CH3COO]-	666.26685	266.4
[M+Na-2H]-	628.22767	237.9
[M]+	607.25245	250.8
[M]-	607.25355	250.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.26028

243.8

[M+Na]+

630.24222

245.3

[M-H]-

606.24572

252.9

[M+NH4]+

625.28682

241.6

[M+K]+

646.21616

245.0

[M+H-H2O]+

590.25026

229.4

[M+HCOO]-

652.25120

256.9

[M+CH3COO]-

666.26685

266.4

[M+Na-2H]-

628.22767

237.9

[M]+

607.25245

250.8

[M]-

607.25355

250.8

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

129477-62-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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