PubChemLite - Dilazep (C31H44N2O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3

InChIKey

QVZCXCJXTMIDME-UHFFFAOYSA-N

Compound name

3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate

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]+	605.30688	239.7
[M+Na]+	627.28882	239.8
[M-H]-	603.29232	246.2
[M+NH4]+	622.33342	238.8
[M+K]+	643.26276	246.4
[M+H-H2O]+	587.29686	227.0
[M+HCOO]-	649.29780	252.1
[M+CH3COO]-	663.31345	259.3
[M+Na-2H]-	625.27427	233.3
[M]+	604.29905	248.7
[M]-	604.30015	248.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.30688

239.7

[M+Na]+

627.28882

239.8

[M-H]-

603.29232

246.2

[M+NH4]+

622.33342

238.8

[M+K]+

643.26276

246.4

[M+H-H2O]+

587.29686

227.0

[M+HCOO]-

649.29780

252.1

[M+CH3COO]-

663.31345

259.3

[M+Na-2H]-

625.27427

233.3

[M]+

604.29905

248.7

[M]-

604.30015

248.7

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

Dilazep

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe