PubChemLite - Chembl302257 (C30H39N3O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(C(C2)COC(=O)N3CCCC3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C30H39N3O10/c1-37-22-13-19(14-23(38-2)26(22)41-5)28(34)32-11-12-33(21(17-32)18-43-30(36)31-9-7-8-10-31)29(35)20-15-24(39-3)27(42-6)25(16-20)40-4/h13-16,21H,7-12,17-18H2,1-6H3

InChIKey

SRKIMYCJKPFSOC-UHFFFAOYSA-N

Compound name

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

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]+	602.27083	237.3
[M+Na]+	624.25277	238.3
[M-H]-	600.25627	245.3
[M+NH4]+	619.29737	236.4
[M+K]+	640.22671	238.9
[M+H-H2O]+	584.26081	225.0
[M+HCOO]-	646.26175	247.2
[M+CH3COO]-	660.27740	259.9
[M+Na-2H]-	622.23822	228.1
[M]+	601.26300	244.5
[M]-	601.26410	244.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.27083

237.3

[M+Na]+

624.25277

238.3

[M-H]-

600.25627

245.3

[M+NH4]+

619.29737

236.4

[M+K]+

640.22671

238.9

[M+H-H2O]+

584.26081

225.0

[M+HCOO]-

646.26175

247.2

[M+CH3COO]-

660.27740

259.9

[M+Na-2H]-

622.23822

228.1

[M]+

601.26300

244.5

[M]-

601.26410

244.5

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

Chembl302257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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