CID 118753693

Edoxaban n-oxide

Structural Information

Molecular Formula
C24H30ClN7O5S
SMILES
CN(C)C(=O)[C@H]1CC[C@@H]([C@@H](C1)NC(=O)C2=NC3=C(S2)C[N+](CC3)(C)[O-])NC(=O)C(=O)NC4=NC=C(C=C4)Cl
InChI
InChI=1S/C24H30ClN7O5S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3,37)12-18(16)38-23/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+,32?/m0/s1
InChIKey
VXYMWDLQMMPOMS-QDYCCJOXSA-N
Compound name
N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-[(5-methyl-5-oxido-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-2-carbonyl)amino]cyclohexyl]oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

563.17175 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.17903 215.1
[M+Na]+ 586.16097 221.4
[M+NH4]+ 581.20557 219.6
[M+K]+ 602.13491 219.1
[M-H]- 562.16447 218.9
[M+Na-2H]- 584.14642 219.5
[M]+ 563.17120 217.0
[M]- 563.17230 217.0
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.