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	261.7
[M+Na]+	736.26882	262.3
[M-H]-	712.27232	271.0
[M+NH4]+	731.31342	255.4
[M+K]+	752.24276	266.6
[M+H-H2O]+	696.27686	246.6
[M+HCOO]-	758.27780	273.9
[M+CH3COO]-	772.29345	286.9
[M+Na-2H]-	734.25427	254.5
[M]+	713.27905	276.1
[M]-	713.28015	276.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

714.28688

261.7

[M+Na]+

736.26882

262.3

[M-H]-

712.27232

271.0

[M+NH4]+

731.31342

255.4

[M+K]+

752.24276

266.6

[M+H-H2O]+

696.27686

246.6

[M+HCOO]-

758.27780

273.9

[M+CH3COO]-

772.29345

286.9

[M+Na-2H]-

734.25427

254.5

[M]+

713.27905

276.1

[M]-

713.28015

276.1

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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