Metabolite Irbesartan derivative M2

Name
Irbesartan derivative M2
Description
Not Available
Structure
Synonyms
Not Available
UNII
AMP49F4TAK
CAS number
Not Available
Weight
Average: 458.5123
Monoisotopic: 458.206638728
Chemical Formula
C25H26N6O3
InChI Key
VYPCFUKCQSQGKN-UHFFFAOYSA-N
InChI
InChI=1S/C25H26N6O3/c1-16(32)6-11-22-26-25(13-12-19(33)14-25)24(34)31(22)15-17-7-9-18(10-8-17)20-4-2-3-5-21(20)23-27-29-30-28-23/h2-5,7-10,19,33H,6,11-15H2,1H3,(H,27,28,29,30)
IUPAC Name
7-hydroxy-2-(3-oxobutyl)-3-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1,3-diazaspiro[4.4]non-1-en-4-one
SMILES
CC(=O)CCC1=NC2(CCC(O)C2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-7140900000-3eb67dfc7368ab4c4a4d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0000900000-a731b6fd677f3fcbed23
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0000900000-ad5a22ea0d8f71bd7fbf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0010900000-9c5e233b459adc6aeb25
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0391600000-d87c0481731056ded9ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-07g3-1007900000-be6b2125efae4879ea38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-1429400000-0f10f9bf11729c006ed3
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.55772
predicted
DeepCCS 1.0 (2019)
[M+H]+195.92122
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.00887
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0555 mg/mLALOGPS
logP2.17ALOGPS
logP2.83Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)5.85Chemaxon
pKa (Strongest Basic)3.75Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area124.43 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity138.96 m3·mol-1Chemaxon
Polarizability48.44 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon