PubChemLite - Edoxaban metabolite m7 (C24H30ClN7O5S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	564.17903	221.9
[M+Na]+	586.16097	221.6
[M-H]-	562.16447	227.3
[M+NH4]+	581.20557	224.3
[M+K]+	602.13491	218.8
[M+H-H2O]+	546.16901	213.4
[M+HCOO]-	608.16995	225.4
[M+CH3COO]-	622.18560	258.3
[M+Na-2H]-	584.14642	218.7
[M]+	563.17120	221.7
[M]-	563.17230	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.17903

221.9

[M+Na]+

586.16097

221.6

[M-H]-

562.16447

227.3

[M+NH4]+

581.20557

224.3

[M+K]+

602.13491

218.8

[M+H-H2O]+

546.16901

213.4

[M+HCOO]-

608.16995

225.4

[M+CH3COO]-

622.18560

258.3

[M+Na-2H]-

584.14642

218.7

[M]+

563.17120

221.7

[M]-

563.17230

221.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Edoxaban metabolite m7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe