Metabolite Fingolimod phosphate

Name

Fingolimod phosphate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

92YDM6122J

CAS number

Not Available

Weight

Average: 387.457
Monoisotopic: 387.217460197

Chemical Formula

C₁₉H₃₄NO₅P

InChI Key

LRFKWQGGENFBFO-IBGZPJMESA-N

InChI

InChI=1S/C19H34NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21H,2-8,13-16,20H2,1H3,(H2,22,23,24)/t19-/m0/s1

IUPAC Name

[(2S)-2-amino-3-hydroxy-2-[2-(4-octylphenyl)ethyl]propoxy]phosphonic acid

SMILES

CCCCCCCCC1=CC=C(CC[C@](N)(CO)COP(O)(O)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000l-0196000000-876e8cbbde23d8e68355
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-2009000000-89fa2dffe08e65121b69
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05fr-7893000000-210a409946d70e4a522c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004r-9006000000-496681c2b69894dad593
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-9000000000-20877bf3eb810766c71a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-067i-2900000000-72f5d29e0fea27ac7a65

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	192.38292	predicted	DeepCCS 1.0 (2019)
[M+H]+	195.94899	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.76407	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties