PubChemLite - 129477-57-2 (C31H42N2O10)

Structural Information

Molecular Formula

SMILES

CCCCCCOC(=O)C1CN(CCN1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)C(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C31H42N2O10/c1-8-9-10-11-14-43-31(36)22-19-32(29(34)20-15-23(37-2)27(41-6)24(16-20)38-3)12-13-33(22)30(35)21-17-25(39-4)28(42-7)26(18-21)40-5/h15-18,22H,8-14,19H2,1-7H3

InChIKey

XBEQXYIHPVWOBO-UHFFFAOYSA-N

Compound name

hexyl 1,4-bis(3,4,5-trimethoxybenzoyl)piperazine-2-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]+	603.29122	241.6
[M+Na]+	625.27316	243.5
[M-H]-	601.27666	247.4
[M+NH4]+	620.31776	240.8
[M+K]+	641.24710	244.0
[M+H-H2O]+	585.28120	228.8
[M+HCOO]-	647.28214	253.3
[M+CH3COO]-	661.29779	263.7
[M+Na-2H]-	623.25861	233.6
[M]+	602.28339	253.5
[M]-	602.28449	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.29122

241.6

[M+Na]+

625.27316

243.5

[M-H]-

601.27666

247.4

[M+NH4]+

620.31776

240.8

[M+K]+

641.24710

244.0

[M+H-H2O]+

585.28120

228.8

[M+HCOO]-

647.28214

253.3

[M+CH3COO]-

661.29779

263.7

[M+Na-2H]-

623.25861

233.6

[M]+

602.28339

253.5

[M]-

602.28449

253.5

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

129477-57-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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