Metabolite 3-(4-hydroxymethylbenzylidene)camphor

Name

3-(4-hydroxymethylbenzylidene)camphor

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 270.372
Monoisotopic: 270.161979948

Chemical Formula

C₁₈H₂₂O₂

InChI Key

ALBPDMPUDVUDLS-GXDHUFHOSA-N

InChI

InChI=1S/C18H22O2/c1-17(2)15-8-9-18(17,3)16(20)14(15)10-12-4-6-13(11-19)7-5-12/h4-7,10,15,19H,8-9,11H2,1-3H3/b14-10+

IUPAC Name

(3E)-3-{[4-(hydroxymethyl)phenyl]methylidene}-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

SMILES

[H]C([H])(O)C1=CC=C(\C=C2/C3CCC(C)(C2=O)C3(C)C)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0390000000-9e8a05381776d26b7131
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-58907fae581d11871d01
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0940000000-0648771c8a633fcb5f43
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0090000000-87077dd3ff8c063e6856
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udr-0090000000-354a4ccea98d77168e01
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udl-3920000000-56f23ddc26eb60573759

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	175.42584	predicted	DeepCCS 1.0 (2019)
[M+H]+	177.78386	predicted	DeepCCS 1.0 (2019)
[M+Na]+	184.88097	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties