Metabolite M1b (Alectinib)

Name

M1b (Alectinib)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

83XL789LVX

CAS number

Not Available

Weight

Average: 514.626
Monoisotopic: 514.258005591

Chemical Formula

C₃₀H₃₄N₄O₄

InChI Key

PNXDEELQCBXHFV-UHFFFAOYSA-N

InChI

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

IUPAC Name

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

SMILES

CCC1=CC2=C(C=C1N1CCC(CC1)N(CCO)CC(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	splash10-00kb-0000930000-03ba6eb0394b7dc290e3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-2900000000-688652d50550b111df48
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-1000900000-447c7b1b39719e74de77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0001950000-72a45902b422cdd8c879
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-2309210000-70c6ca6faf0375b2fa6e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01xx-3102920000-0b12775ac70ab96f94e4

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	214.14392	predicted	DeepCCS 1.0 (2019)
[M+H]+	216.53949	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.76494	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0193 mg/mL	ALOGPS
logP	4.45	ALOGPS
logP	1.16	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.33	Chemaxon
pKa (Strongest Basic)	9.31	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	120.66 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	158.42 m³·mol^-1	Chemaxon
Polarizability	58.19 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 M1b (Alectinib)

Structure for M1b (Alectinib)

Collision Cross Sections (CCS)