CID 169502227

Dabigatran metabolite m690

Structural Information

Molecular Formula
C32H35N9O9
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)NC(=O)N)O)O)O)C4=CC=CC=N4)N=C1CNC5=CC=C(C=C5)C(=N)N
InChI
InChI=1S/C32H35N9O9/c1-40-20-10-7-17(14-19(20)38-22(40)15-37-18-8-5-16(6-9-18)28(33)34)30(47)41(21-4-2-3-12-36-21)13-11-23(42)49-31-26(45)24(43)25(44)27(50-31)29(46)39-32(35)48/h2-10,12,14,24-27,31,37,43-45H,11,13,15H2,1H3,(H3,33,34)(H3,35,39,46,48)/t24-,25-,26+,27-,31?/m0/s1
InChIKey
XRJBHAPIKOSXJS-FAPHDDPZSA-N
Compound name
[(3R,4S,5S,6S)-6-(carbamoylcarbamoyl)-3,4,5-trihydroxyoxan-2-yl] 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

689.2558 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.26308 253.4
[M+Na]+ 712.24502 256.3
[M-H]- 688.24852 251.0
[M+NH4]+ 707.28962 255.6
[M+K]+ 728.21896 253.8
[M+H-H2O]+ 672.25306 234.1
[M+HCOO]- 734.25400 256.5
[M+CH3COO]- 748.26965 259.7
[M+Na-2H]- 710.23047 276.4
[M]+ 689.25525 286.1
[M]- 689.25635 286.1
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.