Metabolite Dabigatran M369

Name

Dabigatran M369

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7Y2ZU9WRD9

CAS number

Not Available

Weight

Average: 368.349
Monoisotopic: 368.112069631

Chemical Formula

C₁₈H₁₆N₄O₅

InChI Key

UAHPICIFAZXXBO-UHFFFAOYSA-N

InChI

InChI=1S/C18H16N4O5/c1-21-13-6-5-11(10-12(13)20-16(21)18(26)27)17(25)22(9-7-15(23)24)14-4-2-3-8-19-14/h2-6,8,10H,7,9H2,1H3,(H,23,24)(H,26,27)

IUPAC Name

5-[(2-carboxyethyl)(pyridin-2-yl)carbamoyl]-1-methyl-1H-1,3-benzodiazole-2-carboxylic acid

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gb9-0079000000-7c498b8cf87eb135e817
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-088f2f8bc2fef117bd80
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pvi-0019000000-31e9a65ce27bf8858ae3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-0090000000-a738a3ed306320eba894
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0pb9-0891000000-34a8b865077bf49d5ca1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0g4i-0490000000-8362d8d9fbb7ff8b6463

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	180.4735	predicted	DeepCCS 1.0 (2019)
[M+H]+	182.8315	predicted	DeepCCS 1.0 (2019)
[M+Na]+	189.81343	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties