PubChemLite - 129477-61-8 (C31H43N3O9)

Structural Information

Molecular Formula

SMILES

CCCCCCNC(=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/C31H43N3O9/c1-8-9-10-11-12-32-29(35)22-19-33(30(36)20-15-23(38-2)27(42-6)24(16-20)39-3)13-14-34(22)31(37)21-17-25(40-4)28(43-7)26(18-21)41-5/h15-18,22H,8-14,19H2,1-7H3,(H,32,35)

InChIKey

KBZPPZIZWGKYKE-UHFFFAOYSA-N

Compound name

N-hexyl-1,4-bis(3,4,5-trimethoxybenzoyl)piperazine-2-carboxamide

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]+	602.30718	244.1
[M+Na]+	624.28912	245.3
[M-H]-	600.29262	249.8
[M+NH4]+	619.33372	243.1
[M+K]+	640.26306	245.2
[M+H-H2O]+	584.29716	231.2
[M+HCOO]-	646.29810	256.7
[M+CH3COO]-	660.31375	267.2
[M+Na-2H]-	622.27457	236.5
[M]+	601.29935	253.9
[M]-	601.30045	253.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.30718

244.1

[M+Na]+

624.28912

245.3

[M-H]-

600.29262

249.8

[M+NH4]+

619.33372

243.1

[M+K]+

640.26306

245.2

[M+H-H2O]+

584.29716

231.2

[M+HCOO]-

646.29810

256.7

[M+CH3COO]-

660.31375

267.2

[M+Na-2H]-

622.27457

236.5

[M]+

601.29935

253.9

[M]-

601.30045

253.9

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

129477-61-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe