Metabolite 3-(4-carboxybenzylidene)-6-hydroxycamphor

Name

3-(4-carboxybenzylidene)-6-hydroxycamphor

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 300.354
Monoisotopic: 300.136159124

Chemical Formula

C₁₈H₂₀O₄

InChI Key

NZXOGSVEDQEROG-XYOKQWHBSA-N

InChI

InChI=1S/C18H20O4/c1-17(2)14-12(15(20)18(17,3)9-13(14)19)8-10-4-6-11(7-5-10)16(21)22/h4-8,13-14,19H,9H2,1-3H3,(H,21,22)/b12-8+

IUPAC Name

4-{[(2E)-6-hydroxy-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptan-2-ylidene]methyl}benzoic acid

SMILES

CC1(C)C2C(O)CC1(C)C(=O)\C2=C\C1=CC=C(C=C1)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0159-0090000000-7d7f77bdee96f5f08547
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-60f5e28d3e86fd2a7f56
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0l1u-0091000000-84a0c957c46769613c73
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0090000000-286880085a02dce15a01
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kg-1890000000-74f92a3a1cc18e9f2c6c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-0390000000-4a0cfc2070c03dbc13ca

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	171.24419	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.60219	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.93715	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties