129230-05-3 (C32H45N3O10)

Structural Information

Molecular Formula

SMILES

CC(C(C)(C)C)NC(=O)OCC1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C32H45N3O10/c1-19(32(2,3)4)33-31(38)45-18-22-17-34(29(36)20-13-23(39-5)27(43-9)24(14-20)40-6)11-12-35(22)30(37)21-15-25(41-7)28(44-10)26(16-21)42-8/h13-16,19,22H,11-12,17-18H2,1-10H3,(H,33,38)

InChIKey

VYEAAAIUPVSYGH-UHFFFAOYSA-N

Compound name

[1,4-bis(3,4,5-trimethoxybenzoyl)piperazin-2-yl]methyl N-(3,3-dimethylbutan-2-yl)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]+	632.317776	247.4
[M+Na]+	654.299718	248.0
[M-H]-	630.303224	253.5
[M+NH4]+	649.344323	245.4
[M+K]+	670.273658	250.4
[M+H-H2O]+	614.307760	235.8
[M+HCOO]-	676.308701	257.4
[M+CH3COO]-	690.324351	272.3
[M+Na-2H]-	652.285166	240.8
[M]+	631.30995142	257.9
[M]-	631.31104858	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.317776

247.4

[M+Na]+

654.299718

248.0

[M-H]-

630.303224

253.5

[M+NH4]+

649.344323

245.4

[M+K]+

670.273658

250.4

[M+H-H2O]+

614.307760

235.8

[M+HCOO]-

676.308701

257.4

[M+CH3COO]-

690.324351

272.3

[M+Na-2H]-

652.285166

240.8

[M]+

631.30995142

257.9

[M]-

631.31104858

257.9

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

129230-05-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe