CID 16661115

N-desmethyl edoxaban

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-chloro-2-pyridinyl)-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
2
Annotation Hits

1
References

27
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 215.3
[M+Na]+ 556.15042 215.1
[M-H]- 532.15392 220.6
[M+NH4]+ 551.19502 218.8
[M+K]+ 572.12436 211.5
[M+H-H2O]+ 516.15846 206.7
[M+HCOO]- 578.15940 219.0
[M+CH3COO]- 592.17505 251.7
[M+Na-2H]- 554.13587 212.6
[M]+ 533.16065 213.1
[M]- 533.16175 213.1
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.