Metabolite Olaparib M1 metabolite

Name

Olaparib M1 metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 366.396
Monoisotopic: 366.149204031

Chemical Formula

C₂₀H₁₉FN₄O₂

InChI Key

MFFUYEOGICAKCK-UHFFFAOYSA-N

InChI

InChI=1S/C20H19FN4O2/c21-17-6-5-13(11-16(17)20(27)25-9-7-22-8-10-25)12-18-14-3-1-2-4-15(14)19(26)24-23-18/h1-6,11,22H,7-10,12H2,(H,24,26)

IUPAC Name

4-{[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl}-1,2-dihydrophthalazin-1-one

SMILES

FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCNCC1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0029000000-4ea69f4a9bff31b2834a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0209000000-e15fa8a2e5a0f3699141
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pir-0039000000-3ecb9ad063ff4ff19c07
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-066r-0109000000-34c404a20b80e1d2791b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0g1r-1191000000-9b6ce6975d0756fed30d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014l-6349000000-563f95f7291db6c9480e

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.7289	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.0869	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.20619	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties