PubChemLite - (1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl octadecanoate (C43H66N2O10)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=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/C43H66N2O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(46)55-31-34-30-44(42(47)32-26-35(49-2)40(53-6)36(27-32)50-3)24-25-45(34)43(48)33-28-37(51-4)41(54-7)38(29-33)52-5/h26-29,34H,8-25,30-31H2,1-7H3

InChIKey

RIPBNIBRYTXDLA-UHFFFAOYSA-N

Compound name

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

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]+	771.47902	290.3
[M+Na]+	793.46096	286.5
[M-H]-	769.46446	293.3
[M+NH4]+	788.50556	276.1
[M+K]+	809.43490	285.2
[M+H-H2O]+	753.46900	275.4
[M+HCOO]-	815.46994	284.8
[M+CH3COO]-	829.48559	295.5
[M+Na-2H]-	791.44641	276.9
[M]+	770.47119	305.7
[M]-	770.47229	305.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.47902

290.3

[M+Na]+

793.46096

286.5

[M-H]-

769.46446

293.3

[M+NH4]+

788.50556

276.1

[M+K]+

809.43490

285.2

[M+H-H2O]+

753.46900

275.4

[M+HCOO]-

815.46994

284.8

[M+CH3COO]-

829.48559

295.5

[M+Na-2H]-

791.44641

276.9

[M]+

770.47119

305.7

[M]-

770.47229

305.7

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

(1,4-bis(3,4,5-trimethoxybenzoyl)-2-piperazinyl)methyl octadecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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