Metabolite M6 (Alectinib)

Name

M6 (Alectinib)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

CX3VX49ATK

CAS number

Not Available

Weight

Average: 412.537
Monoisotopic: 412.226311538

Chemical Formula

C₂₆H₂₈N₄O

InChI Key

VGJLXNWBXFHENP-UHFFFAOYSA-N

InChI

InChI=1S/C26H28N4O/c1-4-16-12-19-20(13-22(16)30-9-7-17(28)8-10-30)26(2,3)25-23(24(19)31)18-6-5-15(14-27)11-21(18)29-25/h5-6,11-13,17,29H,4,7-10,28H2,1-3H3

IUPAC Name

8-(4-aminopiperidin-1-yl)-9-ethyl-6,6-dimethyl-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile

SMILES

CCC1=CC2=C(C=C1N1CCC(N)CC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O

Reactions

Alectinib

M6 (Alectinib)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-0008900000-dd4e6bf9ba760e12ee50
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-1ca9cdcdb2288ec5a82e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0002900000-43b4c66cf31c3e54344e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0004900000-0456ddc75dd40b134b9e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0292-3349100000-c85c0d68937a938522ff
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0c29-1009100000-915740f28bc889925f10

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.8232	predicted	DeepCCS 1.0 (2019)
[M+H]+	202.18118	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.00171	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 64878405

Predicted Properties

Property	Value	Source
Water Solubility	0.00742 mg/mL	ALOGPS
logP	4.7	ALOGPS
logP	4.29	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.18	Chemaxon
pKa (Strongest Basic)	9.83	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	85.91 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	135.97 m³·mol^-1	Chemaxon
Polarizability	48.7 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite M6 (Alectinib)

Structure for M6 (Alectinib)

Collision Cross Sections (CCS)