Metabolite 2-hydroxyclomipramine glucuronide

Name
2-hydroxyclomipramine glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 522.975
Monoisotopic: 522.176893685
Chemical Formula
C25H31ClN2O8
InChI Key
FHDAIUXAPWZOKI-LYVDORBWSA-N
InChI
InChI=1S/C25H31ClN2O8/c1-27(2)9-4-10-28-16-5-3-6-19(14(16)8-7-13-11-18(29)15(26)12-17(13)28)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h3,5-6,11-12,20-23,25,29-32H,4,7-10H2,1-2H3,(H,33,34)/t20-,21-,22+,23-,25+/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-6-({14-chloro-2-[3-(dimethylamino)propyl]-13-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-7-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CN(C)CCCN1C2=C(CCC3=C1C=C(Cl)C(O)=C3)C(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-9200210000-cd56be6b64bbd849cc1a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0092-2009150000-950e6f89c6eed460186e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2013090000-291535b088b70ce11c77
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-4002950000-085efb05b5d67af4d6a4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00fs-6802930000-3fe791071d4fd51e4eb6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ac0-4519610000-67178a1c9514dc2b016e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-007a-1193510000-12e8e03ae4ccedb66697
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.81702
predicted
DeepCCS 1.0 (2019)
[M+H]+200.64189
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.24773
predicted
DeepCCS 1.0 (2019)
ChemSpider
59695378
ZINC
ZINC000098043962
Predicted Properties
PropertyValueSource
Water Solubility1.6 mg/mLALOGPS
logP2.39ALOGPS
logP-0.4Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.05Chemaxon
pKa (Strongest Basic)9.39Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area143.16 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity131.38 m3·mol-1Chemaxon
Polarizability52.65 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon