Metabolite laudanosine

Name

laudanosine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

DA7R5WVN48

CAS number

Not Available

Weight

Average: 357.4434
Monoisotopic: 357.194008357

Chemical Formula

C₂₁H₂₇NO₄

InChI Key

KGPAYJZAMGEDIQ-UHFFFAOYSA-N

InChI

InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3

IUPAC Name

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline

SMILES

COC1=C(OC)C=C(CC2N(C)CCC3=CC(OC)=C(OC)C=C23)C=C1

Reactions

Cisatracurium

Monoquaternary acrylate and laudanosine
- Monoquaternary acrylate
  
  Monoquaternary alcohol

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0zfr-1982000000-a920617d9b30096ccfde
LC-MS/MS Spectrum - LC-ESI-qTof , Positive	LC-MS/MS	splash10-0pb9-0940000000-bca90c6da56ca295f444
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0a4i-0019000000-13cd7882f0de25fc26b2
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0a4i-0079000000-7c4d9c2e5dbc7053b062
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0a4i-0394000000-234e708f1e5acd6c3706
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0a4i-0091000000-6185920bf0c3b37b6b9a
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0a4i-0091000000-21c0ac76154ee8a5b6e0
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0a4i-0091000000-31a41eeaac72c1df70fe
LC-MS/MS Spectrum - LC-ESI-ITFT , positive	LC-MS/MS	splash10-0a4i-0091000000-8ecacc68e13e2fcba8b6
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0a4i-0198000000-946e20c96c8ad5995812
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0a4i-0591000000-130f858dc0d5c90c9a81
LC-MS/MS Spectrum - LC-ESI-QTOF , positive	LC-MS/MS	splash10-0pbc-0920000000-79fdd4e9717733185d20
MS/MS Spectrum - , positive	LC-MS/MS	splash10-0pb9-0940000000-bca90c6da56ca295f444
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0109000000-bb5e9bc8c7f88b4af3ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0adi-0169000000-015e35ded156c3c8b46a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0009000000-e2701bbe29a701bae684
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ab9-0019000000-88a6471af0e46783b631
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052f-0964000000-73a33df2541b16fdf736
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0296-0169000000-563c460ec102efbeb71d

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	208.4124712	predicted	DarkChem Lite v0.1.0
[M-H]-	187.52917	predicted	DeepCCS 1.0 (2019)
[M+H]+	208.4904712	predicted	DarkChem Lite v0.1.0
[M+H]+	189.98317	predicted	DeepCCS 1.0 (2019)
[M+Na]+	209.2384712	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.93457	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0030213
ChemSpider: 14792
BindingDB: 50270376
ChEBI: 91599
ChEMBL: CHEMBL1407
Wikipedia: Laudanosine

Predicted Properties

Property	Value	Source
Water Solubility	0.0212 mg/mL	ALOGPS
logP	2.96	ALOGPS
logP	3.4	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	8.05	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	0	Chemaxon
Polar Surface Area	40.16 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	102.8 m³·mol^-1	Chemaxon
Polarizability	39.9 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite laudanosine

Structure for laudanosine

Collision Cross Sections (CCS)