PubChemLite - Methyl 2-[[(4-chlorophenyl)methylcarbamoyl-(morpholinomethyl)-oxo-[?]yl]methylsulfanyl]acetate (C28H30ClN3O6S)

Structural Information

Molecular Formula

SMILES

COC(=O)CSCC1CN2C=C(C(=O)C3=C2C(=CC(=C3)CN4CCOCC4)O1)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C28H30ClN3O6S/c1-36-25(33)17-39-16-21-14-32-15-23(28(35)30-12-18-2-4-20(29)5-3-18)27(34)22-10-19(11-24(38-21)26(22)32)13-31-6-8-37-9-7-31/h2-5,10-11,15,21H,6-9,12-14,16-17H2,1H3,(H,30,35)

InChIKey

QDICQJSFGTZANW-UHFFFAOYSA-N

Compound name

methyl 2-[[11-[(4-chlorophenyl)methylcarbamoyl]-7-(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraen-3-yl]methylsulfanyl]acetate

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]+	572.16164	232.1
[M+Na]+	594.14358	235.4
[M-H]-	570.14708	239.2
[M+NH4]+	589.18818	232.9
[M+K]+	610.11752	232.4
[M+H-H2O]+	554.15162	220.8
[M+HCOO]-	616.15256	232.1
[M+CH3COO]-	630.16821	236.3
[M+Na-2H]-	592.12903	231.5
[M]+	571.15381	238.8
[M]-	571.15491	238.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.16164

232.1

[M+Na]+

594.14358

235.4

[M-H]-

570.14708

239.2

[M+NH4]+

589.18818

232.9

[M+K]+

610.11752

232.4

[M+H-H2O]+

554.15162

220.8

[M+HCOO]-

616.15256

232.1

[M+CH3COO]-

630.16821

236.3

[M+Na-2H]-

592.12903

231.5

[M]+

571.15381

238.8

[M]-

571.15491

238.8

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

Methyl 2-[[(4-chlorophenyl)methylcarbamoyl-(morpholinomethyl)-oxo-[?]yl]methylsulfanyl]acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe