Metabolite CMX103

Name

CMX103

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 337.269
Monoisotopic: 337.103886994

Chemical Formula

C₁₁H₂₀N₃O₇P

InChI Key

TYZITLVAWPIMCH-VIFPVBQESA-N

InChI

InChI=1S/C11H20N3O7P/c12-10-2-3-14(11(17)13-10)6-9(7-16)20-8-22(18,19)21-5-1-4-15/h2-3,9,15-16H,1,4-8H2,(H,18,19)(H2,12,13,17)/t9-/m0/s1

IUPAC Name

({[(2S)-1-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxypropan-2-yl]oxy}methyl)(3-hydroxypropoxy)phosphinic acid

SMILES

NC1=NC(=O)N(C[C@@H](CO)OCP(O)(=O)OCCCO)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-0094000000-779699694120c17b5c90
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0119000000-414022224303188bf412
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01b9-1943000000-d8e50dd11f1b0c61aac6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-3290000000-a148022b4278b005c304
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03xs-9800000000-2a18d9722d11b0b130ad
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00ou-9320000000-f49ee3cf497ccf078cb8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	168.10088	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.4594	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.55284	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties