PubChemLite - Chembl306891 (C30H41N3O9)

Structural Information

Molecular Formula

SMILES

CC(C)(C)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/C30H41N3O9/c1-30(2,3)29(36)31-16-20-17-32(27(34)18-12-21(37-4)25(41-8)22(13-18)38-5)10-11-33(20)28(35)19-14-23(39-6)26(42-9)24(15-19)40-7/h12-15,20H,10-11,16-17H2,1-9H3,(H,31,36)

InChIKey

VCHGNWYUIYSETO-UHFFFAOYSA-N

Compound name

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

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]+	588.29158	239.0
[M+Na]+	610.27352	241.2
[M-H]-	586.27702	245.5
[M+NH4]+	605.31812	238.9
[M+K]+	626.24746	242.1
[M+H-H2O]+	570.28156	227.4
[M+HCOO]-	632.28250	250.5
[M+CH3COO]-	646.29815	264.4
[M+Na-2H]-	608.25897	233.6
[M]+	587.28375	248.1
[M]-	587.28485	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.29158

239.0

[M+Na]+

610.27352

241.2

[M-H]-

586.27702

245.5

[M+NH4]+

605.31812

238.9

[M+K]+

626.24746

242.1

[M+H-H2O]+

570.28156

227.4

[M+HCOO]-

632.28250

250.5

[M+CH3COO]-

646.29815

264.4

[M+Na-2H]-

608.25897

233.6

[M]+

587.28375

248.1

[M]-

587.28485

248.1

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

Chembl306891

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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