Metabolite Nalmefene 3-O-sulfate

Name

Nalmefene 3-O-sulfate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 419.49
Monoisotopic: 419.140258703

Chemical Formula

C₂₁H₂₅NO₆S

InChI Key

RLONCJTWKMEFAK-MBPVOVBZSA-N

InChI

InChI=1S/C21H25NO6S/c1-12-6-7-21(23)16-10-14-4-5-15(28-29(24,25)26)18-17(14)20(21,19(12)27-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23H,1-3,6-11H2,(H,24,25,26)/t16-,19+,20+,21-/m1/s1

IUPAC Name

[(1S,5R,13S,17S)-4-(cyclopropylmethyl)-17-hydroxy-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxidanesulfonic acid

SMILES

[H][C@@]12OC3=C(OS(O)(=O)=O)C=CC4=C3[C@@]11CCN(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=C

Reactions

Nalmefene

Nalmefene 3-O-sulfate

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0000900000-5318cf5823bfde351770
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-6b92c3882ea56bb18229
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-2000900000-8f28147d8b7f56f63a5e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0004900000-e9c1f331c31eef8026a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0uxs-9135300000-41493c58b2c4421f5462
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0004900000-fb55353be974c69f5772

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	204.09488	predicted	DeepCCS 1.0 (2019)
[M+H]+	206.49045	predicted	DeepCCS 1.0 (2019)
[M+Na]+	212.55315	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.726 mg/mL	ALOGPS
logP	0.44	ALOGPS
logP	0.48	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	-1.9	Chemaxon
pKa (Strongest Basic)	9.72	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	96.3 Å²	Chemaxon
Rotatable Bond Count	4	Chemaxon
Refractivity	105.2 m³·mol^-1	Chemaxon
Polarizability	42.68 Å³	Chemaxon
Number of Rings	6	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Nalmefene 3-O-sulfate

Structure for Nalmefene 3-O-sulfate

Collision Cross Sections (CCS)