Metabolite M1a (Alectinib)

Name

M1a (Alectinib)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 514.626
Monoisotopic: 514.258005591

Chemical Formula

C₃₀H₃₄N₄O₄

InChI Key

KNAUDJPSIRLMLY-UHFFFAOYSA-N

InChI

InChI=1S/C30H34N4O4/c1-4-19-14-22-23(15-25(19)34-10-7-20(8-11-34)32-9-12-38-17-26(35)36)30(2,3)29-27(28(22)37)21-6-5-18(16-31)13-24(21)33-29/h5-6,13-15,20,32-33H,4,7-12,17H2,1-3H3,(H,35,36)

IUPAC Name

2-{2-[(1-{3-cyano-9-ethyl-6,6-dimethyl-11-oxo-5H,6H,11H-benzo[b]carbazol-8-yl}piperidin-4-yl)amino]ethoxy}acetic acid

SMILES

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

Reactions

Alectinib

M1a (Alectinib) and M1b (Alectinib)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000490000-8c3b9442cfacda965e1c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1000930000-96e114e8f180a0689f41
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0171-0000920000-bbf53f644386d6f511fc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-1000920000-c48948aab2051561e51e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dj-1604920000-b946aa157eca135b13fa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-009m-1003910000-bfaba58bdf665705f6dd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	213.22612	predicted	DeepCCS 1.0 (2019)
[M+H]+	215.58414	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.41676	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0103 mg/mL	ALOGPS
logP	4.41	ALOGPS
logP	1.68	Chemaxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.93	Chemaxon
pKa (Strongest Basic)	9.63	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	118.45 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	157.87 m³·mol^-1	Chemaxon
Polarizability	59.39 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite M1a (Alectinib)

Structure for M1a (Alectinib)

Collision Cross Sections (CCS)