PubChemLite - Dipiperamide c (C33H36N2O6)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C(=O)C2C(C(C2C(=O)N3CCCC3)/C=C/C4=CC5=C(C=C4)OCO5)/C=C/C6=CC7=C(C=C6)OCO7

InChI

InChI=1S/C33H36N2O6/c36-32(34-14-2-1-3-15-34)30-24(10-6-22-8-12-26-28(18-22)40-20-38-26)25(31(30)33(37)35-16-4-5-17-35)11-7-23-9-13-27-29(19-23)41-21-39-27/h6-13,18-19,24-25,30-31H,1-5,14-17,20-21H2/b10-6+,11-7+

InChIKey

MCEKBNRLKGLRNJ-JMQWPVDRSA-N

Compound name

[2,3-bis[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-(pyrrolidine-1-carbonyl)cyclobutyl]-piperidin-1-ylmethanone

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]+	557.26458	216.7
[M+Na]+	579.24652	214.7
[M-H]-	555.25002	230.9
[M+NH4]+	574.29112	212.7
[M+K]+	595.22046	217.3
[M+H-H2O]+	539.25456	205.7
[M+HCOO]-	601.25550	220.7
[M+CH3COO]-	615.27115	221.1
[M+Na-2H]-	577.23197	205.1
[M]+	556.25675	221.6
[M]-	556.25785	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.26458

216.7

[M+Na]+

579.24652

214.7

[M-H]-

555.25002

230.9

[M+NH4]+

574.29112

212.7

[M+K]+

595.22046

217.3

[M+H-H2O]+

539.25456

205.7

[M+HCOO]-

601.25550

220.7

[M+CH3COO]-

615.27115

221.1

[M+Na-2H]-

577.23197

205.1

[M]+

556.25675

221.6

[M]-

556.25785

221.6

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

Dipiperamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe