PubChemLite - Schembl6694413 (C31H27ClN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H27ClN4O4/c32-24-6-4-20(5-7-24)16-34-31(38)26-18-36-19-28(23-3-1-2-21(12-23)15-33)40-27-14-22(13-25(29(27)36)30(26)37)17-35-8-10-39-11-9-35/h1-7,12-14,18,28H,8-11,16-17,19H2,(H,34,38)

InChIKey

LSDNRKPYUKEPJQ-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-3-(3-cyanophenyl)-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]+	555.17934	235.3
[M+Na]+	577.16128	243.3
[M-H]-	553.16478	241.5
[M+NH4]+	572.20588	235.0
[M+K]+	593.13522	233.1
[M+H-H2O]+	537.16932	214.9
[M+HCOO]-	599.17026	237.3
[M+CH3COO]-	613.18591	238.1
[M+Na-2H]-	575.14673	233.9
[M]+	554.17151	230.7
[M]-	554.17261	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.17934

235.3

[M+Na]+

577.16128

243.3

[M-H]-

553.16478

241.5

[M+NH4]+

572.20588

235.0

[M+K]+

593.13522

233.1

[M+H-H2O]+

537.16932

214.9

[M+HCOO]-

599.17026

237.3

[M+CH3COO]-

613.18591

238.1

[M+Na-2H]-

575.14673

233.9

[M]+

554.17151

230.7

[M]-

554.17261

230.7

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

Schembl6694413

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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