Metabolite Bortezomib metabolite M25

Name
Bortezomib metabolite M25
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 372.4183
Monoisotopic: 372.179755276
Chemical Formula
C19H24N4O4
InChI Key
IVVZGLULYNUZDU-BZELLKQSSA-N
InChI
InChI=1S/C19H24N4O4/c1-12(2)16(24)19(27)23-17(25)14(10-13-6-4-3-5-7-13)22-18(26)15-11-20-8-9-21-15/h3-9,11-12,14,16,19,24,27H,10H2,1-2H3,(H,22,26)(H,23,25)/t14-,16?,19+/m0/s1
IUPAC Name
(2S)-N-[(1R)-1,2-dihydroxy-3-methylbutyl]-3-phenyl-2-[(pyrazin-2-yl)formamido]propanamide
SMILES
CC(C)C(O)[C@@H](O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CN=CC=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0359000000-cd24142b8e239e8f9906
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uk9-1559000000-308326484011993a3410
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05br-3945000000-dafae5ebd24be8e85276
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03kd-3911000000-0ae0c4e43ee4bd183b49
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8931000000-82945eb622567bd45f52
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0abi-9811000000-33a57b2113f0c81e53a0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-187.9907
predicted
DeepCCS 1.0 (2019)
[M-H]-187.9907
predicted
DeepCCS 1.0 (2019)
[M+H]+190.38628
predicted
DeepCCS 1.0 (2019)
[M+H]+190.38628
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.37257
predicted
DeepCCS 1.0 (2019)
[M+Na]+196.37257
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.462 mg/mLALOGPS
logP0.11ALOGPS
logP0.37Chemaxon
logS-2.9ALOGPS
pKa (Strongest Acidic)11.37Chemaxon
pKa (Strongest Basic)-0.59Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area124.44 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity98 m3·mol-1Chemaxon
Polarizability38.62 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon