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]+ 355.14008 181.1
[M+Na]+ 377.12202 188.5
[M-H]- 353.12552 184.5
[M+NH4]+ 372.16662 191.4
[M+K]+ 393.09596 184.8
[M+H-H2O]+ 337.13006 171.4
[M+HCOO]- 399.13100 199.8
[M+CH3COO]- 413.14665 214.3
[M+Na-2H]- 375.10747 183.5
[M]+ 354.13225 185.1
[M]- 354.13335 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.