Metabolite 2-(4-(3-Ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl)oxyethanol

Name

2-(4-(3-Ethynylanilino)-6-(2-methoxyethoxy)quinazolin-7-yl)oxyethanol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

EBL2O556JZ

CAS number

Not Available

Weight

Average: 379.416
Monoisotopic: 379.153206168

Chemical Formula

C₂₁H₂₁N₃O₄

InChI Key

MTLKTHNRZJKPRP-UHFFFAOYSA-N

InChI

InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(28-10-9-26-2)20(27-8-7-25)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)

IUPAC Name

2-({4-[(3-ethynylphenyl)amino]-6-(2-methoxyethoxy)quinazolin-7-yl}oxy)ethan-1-ol

SMILES

COCCOC1=C(OCCO)C=C2N=CN=C(NC3=CC(=CC=C3)C#C)C2=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001j-1009000000-ae1215efff9dbf32a75f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fi0-2029000000-9ce431f9df9bd21ad584
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-0019000000-bb1e80c87fa973e6b755
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0029000000-b7792f6378fe713254a8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufu-2059000000-de504d37e6f63620a5ee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0097000000-55e56442bd72324afaa4

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	191.06918	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.62798	predicted	DeepCCS 1.0 (2019)
[M+Na]+	201.89671	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties