Metabolite Dabigatran M354

Name

Dabigatran M354

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

1G2Z3YKT62

CAS number

Not Available

Weight

Average: 353.382
Monoisotopic: 353.148789492

Chemical Formula

C₁₈H₁₉N₅O₃

InChI Key

WLVSOHFZTKZNMN-UHFFFAOYSA-N

InChI

InChI=1S/C18H19N5O3/c1-22-14-6-5-12(10-13(14)21-16(22)11-19)18(26)23(9-7-17(24)25)15-4-2-3-8-20-15/h2-6,8,10H,7,9,11,19H2,1H3,(H,24,25)

IUPAC Name

3-{1-[2-(aminomethyl)-1-methyl-1H-1,3-benzodiazol-5-yl]-N-(pyridin-2-yl)formamido}propanoic acid

SMILES

CN1C(CN)=NC2=C1C=CC(=C2)C(=O)N(CCC(O)=O)C1=NC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udr-0609000000-114dc53145506fc16cac
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-0190000000-f45c6111bd12de716be3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0il0-0290000000-5419b1c70a9a9433c7d8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0196000000-913c148f0887ae1dabfe
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0aor-1971000000-1ea0c4c578301514660c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-02tc-2941000000-d84dd0a6d317e768e63a

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.67056	predicted	DeepCCS 1.0 (2019)
[M+H]+	190.2239	predicted	DeepCCS 1.0 (2019)
[M+Na]+	197.82048	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties