Metabolite Clindamycin sulfoxide

Name

Clindamycin sulfoxide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

AM87UQ20EB

CAS number

Not Available

Weight

Average: 440.98
Monoisotopic: 440.1747857

Chemical Formula

C₁₈H₃₃ClN₂O₆S

InChI Key

XSLGFIQRVCXUEU-YPMPSZBMSA-N

InChI

InChI=1S/C18H33ClN2O6S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(27-16)28(4)26/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-,28?/m1/s1

IUPAC Name

(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanesulfinyloxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide

SMILES

CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@@H]([C@H](O)[C@@H](O)[C@H]1O)S(C)=O

Reactions

Clindamycin

Clindamycin sulfoxide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01p9-7000900000-c1c8703f61719392b955
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0000900000-00232cbbb6c495527995
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0096-1713900000-ab6877fdce2a78b75476
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dr-9206700000-ef99c80c3b4705d2b6a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004r-6931000000-5472a937e8f61f34205d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9000000000-edb5e3ea1950b46f7cdd

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.75606	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.65146	predicted	DeepCCS 1.0 (2019)
[M+Na]+	202.1981	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 57580190

Predicted Properties

Property	Value	Source
Water Solubility	12.0 mg/mL	ALOGPS
logP	1.01	ALOGPS
logP	-0.98	Chemaxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	12.29	Chemaxon
pKa (Strongest Basic)	7.46	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	119.33 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	107.32 m³·mol^-1	Chemaxon
Polarizability	45.36 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Clindamycin sulfoxide

Structure for Clindamycin sulfoxide

Collision Cross Sections (CCS)