Metabolite PCI-48303 (M26)

Name

PCI-48303 (M26)

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 719.77
Monoisotopic: 719.248580361

Chemical Formula

C₃₃H₃₇N₉O₈S

InChI Key

ASUMRVHMQDYPRM-QUVATAORSA-N

InChI

InChI=1S/C33H37N9O8S/c34-23(32(47)48)12-13-25(43)39-24(31(46)36-15-26(44)45)17-51-33(49)41-14-4-5-20(16-41)42-30-27(29(35)37-18-38-30)28(40-42)19-8-10-22(11-9-19)50-21-6-2-1-3-7-21/h1-3,6-11,18,20,23-24H,4-5,12-17,34H2,(H,36,46)(H,39,43)(H,44,45)(H,47,48)(H2,35,37,38)/t20-,23?,24?/m1/s1

IUPAC Name

2-amino-4-({2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonylsulfanyl]-1-[(carboxymethyl)carbamoyl]ethyl}carbamoyl)butanoic acid

SMILES

NC(CCC(=O)NC(CSC(=O)N1CCC[C@H](C1)N1N=C(C2=C1N=CN=C2N)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)NCC(O)=O)C(O)=O

Reactions

Ibrutinib

PCI-48303 (M26)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0229-0000512900-e19fc92f2bbc2589249e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxr-0001000900-47a6c10b5dacc4b7d021
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-1000975300-8fc2a03ad1da1e4d0522
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-6920105200-2bdd7a505b0b5dcd310e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9200001000-1bd690a86a313993fc4b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-008i-7000931200-f79340b9d52e5ac4a81d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	243.40575	predicted	DeepCCS 1.0 (2019)
[M+H]+	245.23064	predicted	DeepCCS 1.0 (2019)
[M+Na]+	250.83647	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.012 mg/mL	ALOGPS
logP	-0.39	ALOGPS
logP	-2.4	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	1.77	Chemaxon
pKa (Strongest Basic)	9.31	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	12	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	257.98 Å²	Chemaxon
Rotatable Bond Count	15	Chemaxon
Refractivity	196.22 m³·mol^-1	Chemaxon
Polarizability	73.75 Å³	Chemaxon
Number of Rings	5	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite PCI-48303 (M26)

Structure for PCI-48303 (M26)

Collision Cross Sections (CCS)