CID 155543712

Edoxaban metabolite m7

Structural Information

Molecular Formula
C24H30ClN7O5S
SMILES
CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)CO
InChI
InChI=1S/C24H30ClN7O5S/c1-31-8-7-16-18(11-31)38-23(29-16)22(36)28-17-9-13(24(37)32(2)12-33)3-5-15(17)27-20(34)21(35)30-19-6-4-14(25)10-26-19/h4,6,10,13,15,17,33H,3,5,7-9,11-12H2,1-2H3,(H,27,34)(H,28,36)(H,26,30,35)/t13-,15-,17+/m0/s1
InChIKey
PLNLONVCUKZPEM-JLJPHGGASA-N
Compound name
N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-[hydroxymethyl(methyl)carbamoyl]-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.17175 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.17903 219.5
[M+Na]+ 586.16097 223.7
[M+NH4]+ 581.20557 221.6
[M+K]+ 602.13491 222.0
[M-H]- 562.16447 221.8
[M+Na-2H]- 584.14642 221.5
[M]+ 563.17120 220.4
[M]- 563.17230 220.4
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.