CID 169502085

Dabigatran-4-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(O[C@@H]3C(=O)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)46-26-24(40)25(41)31(45)47-27(26)30(43)44/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?/m1/s1
InChIKey
QOSKXRWBTQKFCU-XRUZKACNSA-N
Compound name
(2S,4R,5R)-3-[3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoyloxy]-4,5,6-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

647.23395 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.24123 243.7
[M+Na]+ 670.22317 247.9
[M-H]- 646.22667 240.8
[M+NH4]+ 665.26777 245.8
[M+K]+ 686.19711 243.1
[M+H-H2O]+ 630.23121 225.0
[M+HCOO]- 692.23215 247.1
[M+CH3COO]- 706.24780 250.7
[M+Na-2H]- 668.20862 262.5
[M]+ 647.23340 272.7
[M]- 647.23450 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.