Metabolite M29 (GW630200)

Name

M29 (GW630200)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

AVA00PXT60

CAS number

Not Available

Weight

Average: 327.421
Monoisotopic: 327.204573038

Chemical Formula

C₁₇H₂₉NO₅

InChI Key

BOBWIDWDXFEGNK-KRWDZBQOSA-N

InChI

InChI=1S/C17H29NO5/c19-8-10-23-9-4-2-1-3-7-18-12-17(22)14-5-6-16(21)15(11-14)13-20/h5-6,11,17-22H,1-4,7-10,12-13H2/t17-/m0/s1

IUPAC Name

4-[(1R)-1-hydroxy-2-{[6-(2-hydroxyethoxy)hexyl]amino}ethyl]-2-(hydroxymethyl)phenol

SMILES

[H][C@](O)(CNCCCCCCOCCO)C1=CC(CO)=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01tc-0169000000-c3c9449e6544c5f3c97e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002f-9023000000-edf9164ff7d9c689c79f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-1192000000-43a31c686a170d326db7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0007-2691000000-d8a829d12b8db7c11a88
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-5590000000-cfe22db316023143e7cf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000j-3910000000-46be18fb849ef147919c

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.60747	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.96547	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.25452	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties