CID 169502123

Dabigatran metabolite m602

Structural Information

Molecular Formula
C30H31N7O7
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)OCCCC(=O)O
InChI
InChI=1S/C30H31N7O7/c1-36-23-12-9-20(29(42)37(15-13-27(40)41)24-5-2-3-14-32-24)17-22(23)34-25(36)18-33-21-10-7-19(8-11-21)28(31)35-30(43)44-16-4-6-26(38)39/h2-3,5,7-12,14,17,33H,4,6,13,15-16,18H2,1H3,(H,38,39)(H,40,41)(H2,31,35,43)
InChIKey
SFOBGRQDBYEQMB-UHFFFAOYSA-N
Compound name
4-[[4-[[5-[2-carboxyethyl(pyridin-2-yl)carbamoyl]-1-methylbenzimidazol-2-yl]methylamino]benzenecarboximidoyl]carbamoyloxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

601.2285 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.23578 233.9
[M+Na]+ 624.21772 233.2
[M-H]- 600.22122 239.8
[M+NH4]+ 619.26232 231.7
[M+K]+ 640.19166 231.9
[M+H-H2O]+ 584.22576 221.8
[M+HCOO]- 646.22670 250.6
[M+CH3COO]- 660.24235 268.4
[M+Na-2H]- 622.20317 233.8
[M]+ 601.22795 237.5
[M]- 601.22905 237.5
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.