Metabolite N, N-diethylglycine

Name
N, N-diethylglycine
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
GWC379GNX7
CAS number
Not Available
Weight
Average: 131.175
Monoisotopic: 131.094628663
Chemical Formula
C6H13NO2
InChI Key
SGXDXUYKISDCAZ-UHFFFAOYSA-N
InChI
InChI=1S/C6H13NO2/c1-3-7(4-2)5-6(8)9/h3-5H2,1-2H3,(H,8,9)
IUPAC Name
2-(diethylamino)acetic acid
SMILES
CCN(CC)CC(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9100000000-68ffc4784bc3f7ff747f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-a41e1323d902e9e57bfa
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-60cb7c335d92f0769be4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-9000000000-6af4cc25a978ac576a46
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-9300000000-1227c71c3969aed6f1f1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-2f1ef1efabbf0b1a3b00
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-129.6967
predicted
DeepCCS 1.0 (2019)
[M+H]+132.56908
predicted
DeepCCS 1.0 (2019)
[M+Na]+141.2219
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C16647
ChemSpider
66762
ChEBI
80633
ZINC
ZINC000001596841
Predicted Properties
PropertyValueSource
Water Solubility560.0 mg/mLALOGPS
logP-1.1ALOGPS
logP-2.3Chemaxon
logS0.63ALOGPS
pKa (Strongest Acidic)2.06Chemaxon
pKa (Strongest Basic)10.23Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area40.54 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity35.57 m3·mol-1Chemaxon
Polarizability14.41 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon