PubChemLite - Schembl6697254 (C34H36ClN3O8)

Structural Information

Molecular Formula

SMILES

COCOC1=CC=CC(=C1OCOC)C2CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C34H36ClN3O8/c1-41-20-44-28-5-3-4-25(33(28)45-21-42-2)30-19-38-18-27(34(40)36-16-22-6-8-24(35)9-7-22)32(39)26-14-23(15-29(46-30)31(26)38)17-37-10-12-43-13-11-37/h3-9,14-15,18,30H,10-13,16-17,19-21H2,1-2H3,(H,36,40)

InChIKey

PKYOAAJINFKTTQ-UHFFFAOYSA-N

Compound name

3-[2,3-bis(methoxymethoxy)phenyl]-N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-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]+	650.22638	255.0
[M+Na]+	672.20832	257.3
[M-H]-	648.21182	264.8
[M+NH4]+	667.25292	251.1
[M+K]+	688.18226	256.1
[M+H-H2O]+	632.21636	238.9
[M+HCOO]-	694.21730	258.5
[M+CH3COO]-	708.23295	257.8
[M+Na-2H]-	670.19377	253.7
[M]+	649.21855	262.8
[M]-	649.21965	262.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.22638

255.0

[M+Na]+

672.20832

257.3

[M-H]-

648.21182

264.8

[M+NH4]+

667.25292

251.1

[M+K]+

688.18226

256.1

[M+H-H2O]+

632.21636

238.9

[M+HCOO]-

694.21730

258.5

[M+CH3COO]-

708.23295

257.8

[M+Na-2H]-

670.19377

253.7

[M]+

649.21855

262.8

[M]-

649.21965

262.8

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

Schembl6697254

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe