Metabolite Dextrorphan sulfate

Name

Dextrorphan sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

RRU8062866

CAS number

Not Available

Weight

Average: 337.434
Monoisotopic: 337.134778919

Chemical Formula

C₁₇H₂₃NO₄S

InChI Key

WVXRTBLFQVXOLU-PVAVHDDUSA-N

InChI

InChI=1S/C17H23NO4S/c1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(11-15(12)17)22-23(19,20)21/h5-6,11,14,16H,2-4,7-10H2,1H3,(H,19,20,21)/t14-,16+,17+/m1/s1

IUPAC Name

[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]oxidanesulfonic acid

SMILES

[H][C@]12CCCC[C@]11CCN(C)[C@H]2CC2=C1C=C(OS(O)(=O)=O)C=C2

Reactions

Dextromethorphan

Dextrorphan

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-1396f7ac558ea96a034a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0009000000-8da249354f9537419112
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pi9-0197000000-c666cf110981e0d40151
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-1009000000-4578a7afcb44fdfddfa4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-009i-0394000000-df6626605b244f24f6fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000j-4911000000-438b9703901fb36f3806

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.82744	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.18544	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.27858	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0398 mg/mL	ALOGPS
logP	0.69	ALOGPS
logP	1.39	Chemaxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	-1.7	Chemaxon
pKa (Strongest Basic)	9.77	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	4	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	66.84 Å²	Chemaxon
Rotatable Bond Count	2	Chemaxon
Refractivity	88.07 m³·mol^-1	Chemaxon
Polarizability	35.17 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Dextrorphan sulfate

Structure for Dextrorphan sulfate

Collision Cross Sections (CCS)