PubChemLite - [1-[3-(2-chloro-4-methoxy-phenoxy)propoxymethyl]-3-(diacetoxymethyl)-6-methyl-2-oxo-4-quinolyl] acetate (C28H30ClNO10)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N(C(=O)C(=C2OC(=O)C)C(OC(=O)C)OC(=O)C)COCCCOC3=C(C=C(C=C3)OC)Cl

InChI

InChI=1S/C28H30ClNO10/c1-16-7-9-23-21(13-16)26(38-17(2)31)25(28(39-18(3)32)40-19(4)33)27(34)30(23)15-36-11-6-12-37-24-10-8-20(35-5)14-22(24)29/h7-10,13-14,28H,6,11-12,15H2,1-5H3

InChIKey

ZPRHEEQAFZJEBP-UHFFFAOYSA-N

Compound name

[1-[3-(2-chloro-4-methoxyphenoxy)propoxymethyl]-3-(diacetyloxymethyl)-6-methyl-2-oxoquinolin-4-yl] 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]+	576.16308	226.2
[M+Na]+	598.14502	232.5
[M-H]-	574.14852	232.6
[M+NH4]+	593.18962	230.3
[M+K]+	614.11896	232.0
[M+H-H2O]+	558.15306	216.4
[M+HCOO]-	620.15400	238.1
[M+CH3COO]-	634.16965	255.4
[M+Na-2H]-	596.13047	222.6
[M]+	575.15525	243.2
[M]-	575.15635	243.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.16308

226.2

[M+Na]+

598.14502

232.5

[M-H]-

574.14852

232.6

[M+NH4]+

593.18962

230.3

[M+K]+

614.11896

232.0

[M+H-H2O]+

558.15306

216.4

[M+HCOO]-

620.15400

238.1

[M+CH3COO]-

634.16965

255.4

[M+Na-2H]-

596.13047

222.6

[M]+

575.15525

243.2

[M]-

575.15635

243.2

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

[1-[3-(2-chloro-4-methoxy-phenoxy)propoxymethyl]-3-(diacetoxymethyl)-6-methyl-2-oxo-4-quinolyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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