PubChemLite - 129229-95-4 (C35H43N3O13)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C(C2)COC(=O)NC3=CC(=C(C(=C3)OC)OC)OC)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C35H43N3O13/c1-42-24-12-20(13-25(43-2)30(24)48-7)33(39)37-10-11-38(34(40)21-14-26(44-3)31(49-8)27(15-21)45-4)23(18-37)19-51-35(41)36-22-16-28(46-5)32(50-9)29(17-22)47-6/h12-17,23H,10-11,18-19H2,1-9H3,(H,36,41)

InChIKey

WKNNLSGOPCKNBX-UHFFFAOYSA-N

Compound name

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

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]+	714.28688	265.1
[M+Na]+	736.26882	274.0
[M+NH4]+	731.31342	263.2
[M+K]+	752.24276	272.4
[M-H]-	712.27232	267.4
[M+Na-2H]-	734.25427	266.8
[M]+	713.27905	266.4
[M]-	713.28015	266.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.28688

265.1

[M+Na]+

736.26882

274.0

[M+NH4]+

731.31342

263.2

[M+K]+

752.24276

272.4

[M-H]-

712.27232

267.4

[M+Na-2H]-

734.25427

266.8

[M]+

713.27905

266.4

[M]-

713.28015

266.4

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

129229-95-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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