Metabolite CGP 62221

Name

CGP 62221

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

H3W3QJ5C7G

CAS number

Not Available

Weight

Average: 556.622
Monoisotopic: 556.211055398

Chemical Formula

C₃₄H₂₈N₄O₄

InChI Key

PXOCRDZEEXVZQC-AFUPZKSLSA-N

InChI

InChI=1S/C34H28N4O4/c1-34-31(39)24(36(2)33(41)18-10-4-3-5-11-18)16-25(42-34)37-22-14-8-6-12-19(22)27-28-21(17-35-32(28)40)26-20-13-7-9-15-23(20)38(34)30(26)29(27)37/h3-15,24-25,31,39H,16-17H2,1-2H3,(H,35,40)/t24-,25-,31-,34+/m1/s1

IUPAC Name

N-[(2S,3R,4R,6R)-3-hydroxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.1^{2,6}.0^{7,28}.0^{8,13}.0^{15,19}.0^{20,27}.0^{21,26}]nonacosa-8(13),9,11,14(28),15(19),20(27),21(26),22,24-nonaen-4-yl]-N-methylbenzamide

SMILES

CN([C@@H]1C[C@H]2O[C@@](C)([C@@H]1O)N1C3=C(C=CC=C3)C3=C1C1=C(C4=C(C=CC=C4)N21)C1=C3CNC1=O)C(=O)C1=CC=CC=C1

Reactions

Midostaurin

CGP 62221

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0300090000-02f730bc003e857fd7ce
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000190000-01d74d8a8a20fff6c26a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0600690000-bfd342b2dd430b0c3305
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-2111390000-f045c0abf082d88bfa34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-6900170000-459bf3ba13513498b795
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-07r0-3204950000-b39daff61f9af51146f5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	239.65242	predicted	DeepCCS 1.0 (2019)
[M+H]+	241.54784	predicted	DeepCCS 1.0 (2019)
[M+Na]+	247.38538	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 9436469

Predicted Properties

Property	Value	Source
Water Solubility	0.0223 mg/mL	ALOGPS
logP	3.89	ALOGPS
logP	4.79	Chemaxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.79	Chemaxon
pKa (Strongest Basic)	-0.83	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	88.73 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	157.86 m³·mol^-1	Chemaxon
Polarizability	58.75 Å³	Chemaxon
Number of Rings	9	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite CGP 62221

Structure for CGP 62221

Collision Cross Sections (CCS)