Metabolite Irbesartan derivative M6

Name
Irbesartan derivative M6
Description
Not Available
Structure
Synonyms
Not Available
UNII
805800E144
CAS number
Not Available
Weight
Average: 442.5129
Monoisotopic: 442.211724106
Chemical Formula
C25H26N6O2
InChI Key
MIGTZGLTQNODIS-UHFFFAOYSA-N
InChI
InChI=1S/C25H26N6O2/c1-17(32)8-13-22-26-25(14-4-5-15-25)24(33)31(22)16-18-9-11-19(12-10-18)20-6-2-3-7-21(20)23-27-29-30-28-23/h2-3,6-7,9-12H,4-5,8,13-16H2,1H3,(H,27,28,29,30)
IUPAC Name
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(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000900000-81c30411ba331c517dc7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0012900000-2b86db8c51eb9c202b31
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-0001900000-408b97588a50795fb503
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-006y-1009500000-ee623aa6629ea9f485af
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-0394300000-4ed26d065a6ae302fd38
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-1309000000-93b6cf9258bf0bd497d8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-192.41618
predicted
DeepCCS 1.0 (2019)
[M+H]+194.77419
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.56087
predicted
DeepCCS 1.0 (2019)
ChemSpider
52083688
Predicted Properties
PropertyValueSource
Water Solubility0.0225 mg/mLALOGPS
logP3.33ALOGPS
logP4.14Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)5.85Chemaxon
pKa (Strongest Basic)3.93Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area104.2 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity137.33 m3·mol-1Chemaxon
Polarizability47.68 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon