Metabolite 19-Noretiocholanolone

Name

19-Noretiocholanolone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

X4SO0472HB

CAS number

Not Available

Weight

Average: 278.436
Monoisotopic: 278.224580206

Chemical Formula

C₁₈H₃₀O₂

InChI Key

QNKATSBSLLYTMH-QPZWGXJQSA-N

InChI

InChI=1S/C18H30O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-17,19-20H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,17+,18+/m1/s1

IUPAC Name

(1S,3aS,3bR,5aR,7R,9aS,9bR,11aS)-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthrene-1,7-diol

SMILES

[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12[H]

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ox-0090000000-616d86014e79cde66cb1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-4c6a669d878f2de4cf88
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ufu-3940000000-4eef7884da30d482c9c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-0c708c3a0fa1e62bc6f5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fc1-3900000000-8cc7c683527095f896aa
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-0090000000-c88300e6e1b2a602e1d8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	172.9687071	predicted	DarkChem Lite v0.1.0
[M-H]-	173.6255071	predicted	DarkChem Lite v0.1.0
[M-H]-	171.97939	predicted	DeepCCS 1.0 (2019)
[M+H]+	172.5897071	predicted	DarkChem Lite v0.1.0
[M+H]+	176.4363071	predicted	DarkChem Lite v0.1.0
[M+H]+	174.05739	predicted	DeepCCS 1.0 (2019)
[M+Na]+	172.3377071	predicted	DarkChem Lite v0.1.0
[M+Na]+	174.4710071	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.00438	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties