PubChemLite - Schembl6696577 (C28H26ClN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H26ClN3O4S/c29-21-3-1-18(2-4-21)13-30-28(34)23-15-32-16-25(20-5-10-37-17-20)36-24-12-19(11-22(26(24)32)27(23)33)14-31-6-8-35-9-7-31/h1-5,10-12,15,17,25H,6-9,13-14,16H2,(H,30,34)

InChIKey

MFQOVRDJWGABPT-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-7-(morpholin-4-ylmethyl)-10-oxo-3-thiophen-3-yl-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]+	536.14052	224.4
[M+Na]+	558.12246	231.2
[M-H]-	534.12596	236.0
[M+NH4]+	553.16706	228.9
[M+K]+	574.09640	226.4
[M+H-H2O]+	518.13050	214.1
[M+HCOO]-	580.13144	228.7
[M+CH3COO]-	594.14709	231.0
[M+Na-2H]-	556.10791	223.5
[M]+	535.13269	229.7
[M]-	535.13379	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.14052

224.4

[M+Na]+

558.12246

231.2

[M-H]-

534.12596

236.0

[M+NH4]+

553.16706

228.9

[M+K]+

574.09640

226.4

[M+H-H2O]+

518.13050

214.1

[M+HCOO]-

580.13144

228.7

[M+CH3COO]-

594.14709

231.0

[M+Na-2H]-

556.10791

223.5

[M]+

535.13269

229.7

[M]-

535.13379

229.7

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

Schembl6696577

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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