Metabolite Dabigatran M355

Name

Dabigatran M355

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

5QH4NS7UHD

CAS number

Not Available

Weight

Average: 354.366
Monoisotopic: 354.132805076

Chemical Formula

C₁₈H₁₈N₄O₄

InChI Key

XSHQQGMNBDLVGC-UHFFFAOYSA-N

InChI

InChI=1S/C18H18N4O4/c1-21-14-6-5-12(10-13(14)20-16(21)11-23)18(26)22(9-7-17(24)25)15-4-2-3-8-19-15/h2-6,8,10,23H,7,9,11H2,1H3,(H,24,25)

IUPAC Name

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

SMILES

CN1C(CO)=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	splash10-0a4r-0609000000-eb2bf7f6e7d14ec64609
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0090000000-df657beffccf043811a2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4r-1339000000-e679e8e0a6eafd0d8b35
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fsi-0190000000-2a4e0630147124734013
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-2971000000-c4fb8c87211c726b2917
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-4961000000-bd6d631d1892761a5798

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.95503	predicted	DeepCCS 1.0 (2019)
[M+H]+	196.565	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.71768	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties