CID 16661115

Edoxaban-m6

Structural Information

Molecular Formula
C23H28ClN7O4S
SMILES
CN(C)C(=O)[C@H]1CC[C@@H]([C@@H](C1)NC(=O)C2=NC3=C(S2)CNCC3)NC(=O)C(=O)NC4=NC=C(C=C4)Cl
InChI
InChI=1S/C23H28ClN7O4S/c1-31(2)23(35)12-3-5-14(27-19(32)20(33)30-18-6-4-13(24)10-26-18)16(9-12)28-21(34)22-29-15-7-8-25-11-17(15)36-22/h4,6,10,12,14,16,25H,3,5,7-9,11H2,1-2H3,(H,27,32)(H,28,34)(H,26,30,33)/t12-,14-,16+/m0/s1
InChIKey
GMRJAYKIRXDGFT-DUVNUKRYSA-N
Compound name
N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)cyclohexyl]oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

28
Patents

533.1612 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.16848 212.5
[M+Na]+ 556.15042 217.1
[M+NH4]+ 551.19502 215.4
[M+K]+ 572.12436 214.9
[M-H]- 532.15392 215.2
[M+Na-2H]- 554.13587 215.3
[M]+ 533.16065 213.7
[M]- 533.16175 213.7
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

patents stripe