Metabolite Ivosidenib M37 metabolite

Name

Ivosidenib M37 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 296.68
Monoisotopic: 296.0363981

Chemical Formula

C₁₃H₁₀ClFN₂O₃

InChI Key

XXVVSSYLZFAXFW-LBPRGKRZSA-N

InChI

InChI=1S/C13H10ClFN2O3/c14-11-4-2-1-3-10(11)12(13(18)19)17(20)9-5-8(15)6-16-7-9/h1-7,12,20H,(H,18,19)/t12-/m0/s1

IUPAC Name

(2S)-2-(2-chlorophenyl)-2-[N-hydroxy(5-fluoropyridin-3-yl)amino]acetic acid

SMILES

[H][C@@](N(O)C1=CC(F)=CN=C1)(C(O)=O)C1=C(Cl)C=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0090000000-0a4b5ae2c2f9bc9b0dcb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-003r-0590000000-610b1ec59a808eda470a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-0590000000-80ca36f6c12a5f9c6e49
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0920000000-95b29fffa1471d8cb66d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2930000000-7ac68a99288f4e34cdc3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004j-9520000000-4ca01ef76ae6837b3ce1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.85356	predicted	DeepCCS 1.0 (2019)
[M+H]+	162.21156	predicted	DeepCCS 1.0 (2019)
[M+Na]+	168.94493	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties