Metabolite p-OH-gavestinel

Name

p-OH-gavestinel

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 391.2
Monoisotopic: 390.0174123

Chemical Formula

C₁₈H₁₂Cl₂N₂O₄

InChI Key

KAIGNSIVVAINPQ-AATRIKPKSA-N

InChI

InChI=1S/C18H12Cl2N2O4/c19-9-7-13(20)16-12(17(18(25)26)22-14(16)8-9)5-6-15(24)21-10-1-3-11(23)4-2-10/h1-8,22-23H,(H,21,24)(H,25,26)/b6-5+

IUPAC Name

4,6-dichloro-3-[(1E)-2-[(4-hydroxyphenyl)carbamoyl]eth-1-en-1-yl]-1H-indole-2-carboxylic acid

SMILES

[H]OC(=O)C1=C(\C([H])=C(/[H])C(=O)N([H])C2=C([H])C([H])=C(O)C([H])=C2[H])C2=C(Cl)C([H])=C(Cl)C([H])=C2N1[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001l-0095000000-2ba4e24b33ff9e07c010
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0091000000-ea413eb419c8605c6f06
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001c-0094000000-86613afdd05ee583126a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05mt-0249000000-a79bdbcace9e90ec5cd6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0195000000-43118ee4c3e5848178e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a5i-1292000000-67a40dcb08384c0da4d1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	188.16646	predicted	DeepCCS 1.0 (2019)
[M+H]+	189.99133	predicted	DeepCCS 1.0 (2019)
[M+Na]+	195.59715	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties