PubChemLite - Schembl6702311 (C32H32ClN3O6)

Structural Information

Molecular Formula

SMILES

COCOC1=CC=CC=C1C2CN3C=C(C(=O)C4=C3C(=CC(=C4)CN5CCOCC5)O2)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C32H32ClN3O6/c1-39-20-41-27-5-3-2-4-24(27)29-19-36-18-26(32(38)34-16-21-6-8-23(33)9-7-21)31(37)25-14-22(15-28(42-29)30(25)36)17-35-10-12-40-13-11-35/h2-9,14-15,18,29H,10-13,16-17,19-20H2,1H3,(H,34,38)

InChIKey

MEZZOLXALYLNNP-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-[2-(methoxymethoxy)phenyl]-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]+	590.20522	242.8
[M+Na]+	612.18716	246.2
[M-H]-	588.19066	252.7
[M+NH4]+	607.23176	241.4
[M+K]+	628.16110	242.9
[M+H-H2O]+	572.19520	227.3
[M+HCOO]-	634.19614	246.9
[M+CH3COO]-	648.21179	246.5
[M+Na-2H]-	610.17261	242.3
[M]+	589.19739	247.0
[M]-	589.19849	247.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.20522

242.8

[M+Na]+

612.18716

246.2

[M-H]-

588.19066

252.7

[M+NH4]+

607.23176

241.4

[M+K]+

628.16110

242.9

[M+H-H2O]+

572.19520

227.3

[M+HCOO]-

634.19614

246.9

[M+CH3COO]-

648.21179

246.5

[M+Na-2H]-

610.17261

242.3

[M]+

589.19739

247.0

[M]-

589.19849

247.0

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

Schembl6702311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe