CID 169502233

Dabigatran-2-o-acyl-glucuronide

Structural Information

Molecular Formula
C31H33N7O9
SMILES
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)OC3[C@H]([C@@H]([C@H](OC3O)C(=O)O)O)O)C4=CC=CC=N4)N=C1CNC5=CC=C(C=C5)C(=N)N
InChI
InChI=1S/C31H33N7O9/c1-37-20-10-7-17(14-19(20)36-22(37)15-35-18-8-5-16(6-9-18)28(32)33)29(42)38(21-4-2-3-12-34-21)13-11-23(39)46-27-25(41)24(40)26(30(43)44)47-31(27)45/h2-10,12,14,24-27,31,35,40-41,45H,11,13,15H2,1H3,(H3,32,33)(H,43,44)/t24-,25-,26-,27?,31?/m0/s1
InChIKey
XVZKHJMRXRIQGP-AXVKBXRTSA-N
Compound name
(2S,3S,4S)-5-[3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]-3,4,6-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

647.23395 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.241226 243.7
[M+Na]+ 670.223168 247.9
[M-H]- 646.226674 240.8
[M+NH4]+ 665.267773 245.8
[M+K]+ 686.197108 243.1
[M+H-H2O]+ 630.231210 225.0
[M+HCOO]- 692.232151 247.1
[M+CH3COO]- 706.247801 250.7
[M+Na-2H]- 668.208616 262.5
[M]+ 647.23340142 272.7
[M]- 647.23449858 272.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.