PubChemLite - Dipiperamide d (C36H40N2O6)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C(=O)/C=C/C2C(C(C2C(=O)N3CCCCC3)/C=C/C4=CC5=C(C=C4)OCO5)/C=C/C6=CC7=C(C=C6)OCO7

InChI

InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2/b11-7+,12-8+,16-13+

InChIKey

ZWDCRRZEPLDPMM-DSBBEBOLSA-N

Compound name

(E)-3-[2,3-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one

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]+	597.29592	231.1
[M+Na]+	619.27786	227.7
[M-H]-	595.28136	243.6
[M+NH4]+	614.32246	223.3
[M+K]+	635.25180	229.1
[M+H-H2O]+	579.28590	216.6
[M+HCOO]-	641.28684	231.9
[M+CH3COO]-	655.30249	233.3
[M+Na-2H]-	617.26331	219.7
[M]+	596.28809	233.5
[M]-	596.28919	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.29592

231.1

[M+Na]+

619.27786

227.7

[M-H]-

595.28136

243.6

[M+NH4]+

614.32246

223.3

[M+K]+

635.25180

229.1

[M+H-H2O]+

579.28590

216.6

[M+HCOO]-

641.28684

231.9

[M+CH3COO]-

655.30249

233.3

[M+Na-2H]-

617.26331

219.7

[M]+

596.28809

233.5

[M]-

596.28919

233.5

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

Dipiperamide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe