Metabolite morphine

Name

morphine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 285.3377
Monoisotopic: 285.136493479

Chemical Formula

C₁₇H₁₉NO₃

InChI Key

BQJCRHHNABKAKU-PKBQDISRSA-N

InChI

InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10?,11?,13-,16?,17-/m0/s1

IUPAC Name

(1S,14S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol

SMILES

CN1CC[C@]23C4OC5=C(O)C=CC(CC1C2C=C[C@@H]4O)=C35

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-b9e60f42c2a678767a82
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-8c1871352169254d9b1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0090000000-46262bf01e645a0dc860
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-6a389cf3b927867326de
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00v0-0090000000-aee46827f2033b36283e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00lr-0090000000-9bda5d94f74b5d3cc982

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.13124	predicted	DeepCCS 1.0 (2019)
[M+H]+	169.48924	predicted	DeepCCS 1.0 (2019)
[M+Na]+	177.46867	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties