Metabolite 7-Hydroxyetodolac

Name

7-Hydroxyetodolac

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

2AP8GSV2ZD

CAS number

Not Available

Weight

Average: 303.3529
Monoisotopic: 303.147058165

Chemical Formula

C₁₇H₂₁NO₄

InChI Key

LOALFJPXZIHKNH-UHFFFAOYSA-N

InChI

InChI=1S/C17H21NO4/c1-3-10-13(19)6-5-11-12-7-8-22-17(4-2,9-14(20)21)16(12)18-15(10)11/h5-6,18-19H,3-4,7-9H2,1-2H3,(H,20,21)

IUPAC Name

2-{1,8-diethyl-7-hydroxy-1H,3H,4H,9H-pyrano[3,4-b]indol-1-yl}acetic acid

SMILES

CCC1=C2NC3=C(CCOC3(CC)CC(O)=O)C2=CC=C1O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-002f-4390000000-0f9452ebdaf1eb02da7c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0093000000-371703c973392b1b6d07
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0089000000-eb8a830308ead4f20f5d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0k9i-0191000000-ed04aaaecf17c022242b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0pec-0092000000-c63eac23e9d74e0e2214
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05g0-0490000000-20d016ad929354b06b46
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-1190000000-0042e7f1cfb0c395a634

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.8362035	predicted	DarkChem Lite v0.1.0
[M-H]-	168.43678	predicted	DeepCCS 1.0 (2019)
[M+H]+	181.9406035	predicted	DarkChem Lite v0.1.0
[M+H]+	170.79478	predicted	DeepCCS 1.0 (2019)
[M+Na]+	181.2579035	predicted	DarkChem Lite v0.1.0
[M+Na]+	177.24777	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties