Metabolite 9-carboxymethoxymethylguanine

Name

9-carboxymethoxymethylguanine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

N28227W35C

CAS number

Not Available

Weight

Average: 239.1882
Monoisotopic: 239.065453801

Chemical Formula

C₈H₉N₅O₄

InChI Key

MICNQLKUSOVNNG-UHFFFAOYSA-N

InChI

InChI=1S/C8H9N5O4/c9-8-11-6-5(7(16)12-8)10-2-13(6)3-17-1-4(14)15/h2H,1,3H2,(H,14,15)(H3,9,11,12,16)

IUPAC Name

2-[(6-hydroxy-2-imino-3,9-dihydro-2H-purin-9-yl)methoxy]acetic acid

SMILES

OC(=O)COCN1C=NC2=C1NC(=N)N=C2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-03di-3900000000-8bfd7054ec6d4595c253
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0290000000-45cda7dc40c567bc0335
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9510000000-139928ea280d8e2b7c5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zfr-1900000000-cd97ba4528412faddfdd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0900000000-cb9e9d50a1f8104f5ef0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pc9-0900000000-c73a4065738c356e83ec
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0abc-4900000000-bd636d20509930f4ef46

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	152.3558531	predicted	DarkChem Lite v0.1.0
[M-H]-	151.7317531	predicted	DarkChem Lite v0.1.0
[M-H]-	141.45445	predicted	DeepCCS 1.0 (2019)
[M+H]+	151.0607531	predicted	DarkChem Lite v0.1.0
[M+H]+	152.1543531	predicted	DarkChem Lite v0.1.0
[M+H]+	143.81245	predicted	DeepCCS 1.0 (2019)
[M+Na]+	150.8353531	predicted	DarkChem Lite v0.1.0
[M+Na]+	151.4822531	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.42569	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties