PubChemLite - 129229-97-6 (C31H42N2O10)

Structural Information

Molecular Formula

SMILES

CCCCCC(=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/c1-8-9-10-11-27(34)43-19-22-18-32(30(35)20-14-23(37-2)28(41-6)24(15-20)38-3)12-13-33(22)31(36)21-16-25(39-4)29(42-7)26(17-21)40-5/h14-17,22H,8-13,18-19H2,1-7H3

InChIKey

URTKPOVVQZNBPW-UHFFFAOYSA-N

Compound name

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

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	242.9
[M+Na]+	625.27316	251.8
[M+NH4]+	620.31776	242.8
[M+K]+	641.24710	248.7
[M-H]-	601.27666	243.3
[M+Na-2H]-	623.25861	243.7
[M]+	602.28339	243.7
[M]-	602.28449	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.29122

242.9

[M+Na]+

625.27316

251.8

[M+NH4]+

620.31776

242.8

[M+K]+

641.24710

248.7

[M-H]-

601.27666

243.3

[M+Na-2H]-

623.25861

243.7

[M]+

602.28339

243.7

[M]-

602.28449

243.7

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

129229-97-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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