CID 146675101

Dabigatran metabolite m355

Structural Information

Molecular Formula
C18H18N4O4
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CO
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)
InChIKey
XSHQQGMNBDLVGC-UHFFFAOYSA-N
Compound name
3-[[2-(hydroxymethyl)-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

354.1328 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.140076 181.1
[M+Na]+ 377.122018 188.5
[M-H]- 353.125524 184.5
[M+NH4]+ 372.166623 191.4
[M+K]+ 393.095958 184.8
[M+H-H2O]+ 337.130060 171.4
[M+HCOO]- 399.131001 199.8
[M+CH3COO]- 413.146651 214.3
[M+Na-2H]- 375.107466 183.5
[M]+ 354.13225142 185.1
[M]- 354.13334858 185.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.