Metabolite Dihydroxy-melphalan

Name

Dihydroxy-melphalan

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 268.313
Monoisotopic: 268.142307132

Chemical Formula

C₁₃H₂₀N₂O₄

InChI Key

WHGUXSYETMNGJA-LBPRGKRZSA-N

InChI

InChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1

IUPAC Name

(2S)-2-amino-3-{4-[bis(2-hydroxyethyl)amino]phenyl}propanoic acid

SMILES

N[C@@H](CC1=CC=C(C=C1)N(CCO)CCO)C(O)=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ff0-0090000000-5c451f22d5535d8c0324
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0290000000-609628f11478d52fa408
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2090000000-06812b5e570e53dc0849
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05gi-0090000000-565a8f1b8c0c88a35cf9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-6960000000-5c066b0d653ac4d26e7b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0k96-0950000000-c0f09519da271a47faca

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	176.5534944	predicted	DarkChem Lite v0.1.0
[M-H]-	160.21184	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.2003944	predicted	DarkChem Lite v0.1.0
[M+H]+	162.56985	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.5182944	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.663	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties