Metabolite 2-cyclohexyl-2-phenylglycolic acid

Name

2-cyclohexyl-2-phenylglycolic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

950K161U77

CAS number

Not Available

Weight

Average: 234.295
Monoisotopic: 234.12559444

Chemical Formula

C₁₄H₁₈O₃

InChI Key

YTRNSQPXEDGWMR-CQSZACIVSA-N

InChI

InChI=1S/C14H18O3/c15-13(16)14(17,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1,3-4,7-8,12,17H,2,5-6,9-10H2,(H,15,16)/t14-/m1/s1

IUPAC Name

(2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid

SMILES

OC(=O)[C@](O)(C1CCCCC1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0920000000-fe18c0d829ca105afc21
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-4980000000-47afdd9f18db526b4748
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0079-0900000000-b311deae1fea928838a0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dr-7910000000-0e7923e1a1cbe43fde61
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-08mr-0900000000-ba0cf25ab1e99be70c3e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-3ae1c55a2cc3a13ddeeb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.77762	predicted	DeepCCS 1.0 (2019)
[M+H]+	155.17319	predicted	DeepCCS 1.0 (2019)
[M+Na]+	161.20255	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties