Metabolite Dabigatran M325

Name

Dabigatran M325

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

5N73E3P7ZE

CAS number

Not Available

Weight

Average: 324.34
Monoisotopic: 324.122240391

Chemical Formula

C₁₇H₁₆N₄O₃

InChI Key

JGHAOUYTBYRFRI-UHFFFAOYSA-N

InChI

InChI=1S/C17H16N4O3/c1-20-11-19-13-10-12(5-6-14(13)20)17(24)21(9-7-16(22)23)15-4-2-3-8-18-15/h2-6,8,10-11H,7,9H2,1H3,(H,22,23)

IUPAC Name

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

SMILES

CN1C=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	splash10-056r-0709000000-62e8cc88da1da26d4bd4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0190000000-58e7450b4640154b5d8f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-066r-0395000000-d1dc89dd0a1db59fb0ed
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0290000000-e16465109a987e3c66a9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053r-0910000000-097e84171c1f76c1af66
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-1910000000-459e9478ee29aa316496

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.79503	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.15305	predicted	DeepCCS 1.0 (2019)
[M+Na]+	180.0771	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties