CID 169501827

Dabigatran metabolite m486

Structural Information

Molecular Formula
C25H23N7O4
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1C(=O)NC4=CC=C(C=C4)C(=N)N
InChI
InChI=1S/C25H23N7O4/c1-31-19-10-7-16(25(36)32(13-11-21(33)34)20-4-2-3-12-28-20)14-18(19)30-23(31)24(35)29-17-8-5-15(6-9-17)22(26)27/h2-10,12,14H,11,13H2,1H3,(H3,26,27)(H,29,35)(H,33,34)
InChIKey
CRKDWMFDEAYERL-UHFFFAOYSA-N
Compound name
3-[[2-[(4-carbamimidoylphenyl)carbamoyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.18115 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.18843 210.8
[M+Na]+ 508.17037 219.8
[M+NH4]+ 503.21497 212.9
[M+K]+ 524.14431 218.7
[M-H]- 484.17387 214.6
[M+Na-2H]- 506.15582 216.8
[M]+ 485.18060 212.4
[M]- 485.18170 212.4
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.