CID 169501783

Dabigatran metabolite m574

Structural Information

Molecular Formula
C28H27N7O7
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)NC(=O)OCC(=O)O
InChI
InChI=1S/C28H27N7O7/c1-34-21-10-7-18(27(40)35(13-11-24(36)37)22-4-2-3-12-30-22)14-20(21)32-23(34)15-31-19-8-5-17(6-9-19)26(29)33-28(41)42-16-25(38)39/h2-10,12,14,31H,11,13,15-16H2,1H3,(H,36,37)(H,38,39)(H2,29,33,41)
InChIKey
AKFQDXNSRLNJTO-UHFFFAOYSA-N
Compound name
3-[[2-[[4-[N-(carboxymethoxycarbonyl)carbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

573.1972 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.20448 226.0
[M+Na]+ 596.18642 226.3
[M-H]- 572.18992 232.3
[M+NH4]+ 591.23102 225.0
[M+K]+ 612.16036 225.3
[M+H-H2O]+ 556.19446 214.3
[M+HCOO]- 618.19540 243.5
[M+CH3COO]- 632.21105 263.0
[M+Na-2H]- 594.17187 226.8
[M]+ 573.19665 229.1
[M]- 573.19775 229.1
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.