PubChemLite - (z)-3-[2-(1,3-benzodioxol-5-yl)-4-[(1e,3e)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one (C36H40N2O6)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C(=O)/C=C\C2C(C(C2C3=CC4=C(C=C3)OCO4)C(=O)N5CCCCC5)/C=C/C=C/C6=CC7=C(C=C6)OCO7

InChI

InChI=1S/C36H40N2O6/c39-33(37-17-5-1-6-18-37)16-13-28-27(10-4-3-9-25-11-14-29-31(21-25)43-23-41-29)35(36(40)38-19-7-2-8-20-38)34(28)26-12-15-30-32(22-26)44-24-42-30/h3-4,9-16,21-22,27-28,34-35H,1-2,5-8,17-20,23-24H2/b9-3+,10-4+,16-13-

InChIKey

QFSZYBIYCZLMMS-XTZMCFBISA-N

Compound name

(Z)-3-[2-(1,3-benzodioxol-5-yl)-4-[(1E,3E)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(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.

(z)-3-[2-(1,3-benzodioxol-5-yl)-4-[(1e,3e)-4-(1,3-benzodioxol-5-yl)buta-1,3-dienyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-piperidin-1-ylprop-2-en-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe