Metabolite 2-sulfamoylacetylphenol

Name
2-sulfamoylacetylphenol
Description
Not Available
Structure
Synonyms
Not Available
UNII
X3E476639D
CAS number
Not Available
Weight
Average: 768.9374
Monoisotopic: 768.409814788
Chemical Formula
C44H56N4O8
InChI Key
NDMPLJNOPCLANR-CYJJREDESA-N
InChI
InChI=1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35-,36+,37+,40-,41+,42?,43-,44-/m0/s1
IUPAC Name
methyl (9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILES
[H][C@]12CN(C[C@](O)(CC)C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=C(OC)C=C2N(C)[C@@H]3C4(CCN5CC=C[C@](CC)([C@@H]45)[C@@H](O)[C@]3(O)C(=O)OC)C2=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0000001900-278c0a19e6dbfe6c0c9e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-056s-0000009100-98e88b1a92bfcc242785
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0frx-0000005900-f45da60964d01f546604
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004m-0000009100-018923cf6df859dbd41d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fsa-0110109200-041b2447adccde725a37
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05be-0020009200-cdf42345d5c926a59400
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-294.5116212
predicted
DarkChem Lite v0.1.0
[M-H]-291.9206212
predicted
DarkChem Lite v0.1.0
[M-H]-294.5116212
predicted
DarkChem Lite v0.1.0
[M-H]-291.9206212
predicted
DarkChem Lite v0.1.0
[M-H]-256.47836
predicted
DeepCCS 1.0 (2019)
[M-H]-256.47836
predicted
DeepCCS 1.0 (2019)
[M+H]+295.8030212
predicted
DarkChem Lite v0.1.0
[M+H]+289.8757212
predicted
DarkChem Lite v0.1.0
[M+H]+295.8030212
predicted
DarkChem Lite v0.1.0
[M+H]+289.8757212
predicted
DarkChem Lite v0.1.0
[M+H]+258.13156
predicted
DeepCCS 1.0 (2019)
[M+H]+258.13156
predicted
DeepCCS 1.0 (2019)
[M+Na]+294.9687212
predicted
DarkChem Lite v0.1.0
[M+Na]+289.6077212
predicted
DarkChem Lite v0.1.0
[M+Na]+294.9687212
predicted
DarkChem Lite v0.1.0
[M+Na]+289.6077212
predicted
DarkChem Lite v0.1.0
[M+Na]+264.28842
predicted
DeepCCS 1.0 (2019)
[M+Na]+264.28842
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0551 mg/mLALOGPS
logP3.65ALOGPS
logP3.74Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)10.9Chemaxon
pKa (Strongest Basic)8.75Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area148.03 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity213.27 m3·mol-1Chemaxon
Polarizability83.5 Å3Chemaxon
Number of Rings9Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon