Metabolite Compound Z

Name

Compound Z

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 343.192
Monoisotopic: 343.03178468

Chemical Formula

C₁₀H₁₀N₅O₇P

InChI Key

ONCCWDRMOZMNSM-MHTLYPKNSA-N

InChI

InChI=1S/C10H10N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,4,7,16H,2H2,(H,19,20)(H3,11,12,14,15,18)/t4-,7+/m0/s1

IUPAC Name

(4R,5S)-2,5-dihydroxy-4-(4-hydroxy-2-imino-1,2-dihydropteridine-6-carbonyl)-1,3,2lambda5-dioxaphosphinan-2-one

SMILES

[H][C@]1(O)COP(O)(=O)O[C@@]1([H])C(=O)C1=NC2=C(NC(=N)N=C2O)N=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-a2c49da3e539cb58d559
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-0009000000-5e7e9d4d75db66397254
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-002b-0093000000-80d0a836e6b2558c6c59
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-8936000000-9cd9bc909c17a77d5cc6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fmm-0900000000-cc819e22afc052d721c7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0005-3911000000-2a9e83d93fa3b841cd4a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.81386	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.20943	predicted	DeepCCS 1.0 (2019)
[M+Na]+	170.12193	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties