Metabolite ID14326

Name

ID14326

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 508.675
Monoisotopic: 508.250811728

Chemical Formula

C₂₈H₃₆N₄O₃S

InChI Key

VKVBDORNIIAKBR-UJKUZCFGSA-N

InChI

InChI=1S/C28H36N4O3S/c33-25-20-9-10-21(25)24-23(20)27(34)32(28(24)35)16-18-6-2-1-5-17(18)15-30-11-13-31(14-12-30)26-19-7-3-4-8-22(19)36-29-26/h3-4,7-8,17-18,20-21,23-25,33H,1-2,5-6,9-16H2/t17-,18-,20?,21?,23?,24?,25?/m0/s1

IUPAC Name

4-{[(1R,2R)-2-{[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]methyl}cyclohexyl]methyl}-10-hydroxy-4-azatricyclo[5.2.1.0^{2,6}]decane-3,5-dione

SMILES

OC1C2CCC1C1C2C(=O)N(C[C@@H]2CCCC[C@H]2CN2CCN(CC2)C2=NSC3=C2C=CC=C3)C1=O

Reactions

Lurasidone

ID14326

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-003r-9552400000-21bc3516f12200c33e7a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-056r-0009080000-416ad1fa437c5f1710db
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000090000-f9228c05f989233e6822
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0514950000-2258e41fdf8bac955eca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-2109020000-68ad3121b79e4f9b1972
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-6609230000-0aee1b93cf4edf3a1777
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053r-0902110000-16330ae6b64d9207156b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	234.455594	predicted	DarkChem Lite v0.1.0
[M-H]-	211.85298	predicted	DeepCCS 1.0 (2019)
[M+H]+	236.159294	predicted	DarkChem Lite v0.1.0
[M+H]+	214.24855	predicted	DeepCCS 1.0 (2019)
[M+Na]+	234.971994	predicted	DarkChem Lite v0.1.0
[M+Na]+	220.16107	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060828
ChemSpider: 35031797
ChEBI: 169662

Predicted Properties

Property	Value	Source
Water Solubility	0.0155 mg/mL	ALOGPS
logP	3.95	ALOGPS
logP	3.33	Chemaxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	14.64	Chemaxon
pKa (Strongest Basic)	8.5	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	76.98 Å²	Chemaxon
Rotatable Bond Count	5	Chemaxon
Refractivity	140.85 m³·mol^-1	Chemaxon
Polarizability	56.96 Å³	Chemaxon
Number of Rings	7	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite ID14326

Structure for ID14326

Collision Cross Sections (CCS)