PubChemLite - Schembl6694221 (C31H28ClN3O6)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC3=C4C(=C2)OC(CN4C=C(C3=O)C(=O)NCC5=CC=C(C=C5)Cl)C6=C7C(=CC=C6)OCO7

InChI

InChI=1S/C31H28ClN3O6/c32-21-6-4-19(5-7-21)14-33-31(37)24-16-35-17-27(22-2-1-3-25-30(22)40-18-39-25)41-26-13-20(12-23(28(26)35)29(24)36)15-34-8-10-38-11-9-34/h1-7,12-13,16,27H,8-11,14-15,17-18H2,(H,33,37)

InChIKey

RXWJZWPDZUIAJK-UHFFFAOYSA-N

Compound name

3-(1,3-benzodioxol-4-yl)-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]+	574.17398	235.5
[M+Na]+	596.15592	240.2
[M-H]-	572.15942	248.0
[M+NH4]+	591.20052	235.1
[M+K]+	612.12986	238.7
[M+H-H2O]+	556.16396	222.6
[M+HCOO]-	618.16490	237.3
[M+CH3COO]-	632.18055	240.3
[M+Na-2H]-	594.14137	233.5
[M]+	573.16615	239.0
[M]-	573.16725	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.17398

235.5

[M+Na]+

596.15592

240.2

[M-H]-

572.15942

248.0

[M+NH4]+

591.20052

235.1

[M+K]+

612.12986

238.7

[M+H-H2O]+

556.16396

222.6

[M+HCOO]-

618.16490

237.3

[M+CH3COO]-

632.18055

240.3

[M+Na-2H]-

594.14137

233.5

[M]+

573.16615

239.0

[M]-

573.16725

239.0

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

Schembl6694221

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe