PubChemLite - 129229-99-8 (C31H42N2O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CC(=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/C31H42N2O10/c1-31(2,3)16-26(34)43-18-21-17-32(29(35)19-12-22(37-4)27(41-8)23(13-19)38-5)10-11-33(21)30(36)20-14-24(39-6)28(42-9)25(15-20)40-7/h12-15,21H,10-11,16-18H2,1-9H3

InChIKey

ZVGSBMSQLRSOHN-UHFFFAOYSA-N

Compound name

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

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]+	603.29122	240.5
[M+Na]+	625.27316	242.9
[M-H]-	601.27666	246.8
[M+NH4]+	620.31776	240.0
[M+K]+	641.24710	244.3
[M+H-H2O]+	585.28120	228.8
[M+HCOO]-	647.28214	250.8
[M+CH3COO]-	661.29779	263.8
[M+Na-2H]-	623.25861	234.4
[M]+	602.28339	252.0
[M]-	602.28449	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.29122

240.5

[M+Na]+

625.27316

242.9

[M-H]-

601.27666

246.8

[M+NH4]+

620.31776

240.0

[M+K]+

641.24710

244.3

[M+H-H2O]+

585.28120

228.8

[M+HCOO]-

647.28214

250.8

[M+CH3COO]-

661.29779

263.8

[M+Na-2H]-

623.25861

234.4

[M]+

602.28339

252.0

[M]-

602.28449

252.0

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

129229-99-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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