PubChemLite - Edoxaban n-oxide (C24H30ClN7O5S)

Structural Information

Molecular Formula

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

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	217.5
[M+Na]+	586.16097	216.3
[M-H]-	562.16447	222.3
[M+NH4]+	581.20557	221.2
[M+K]+	602.13491	208.5
[M+H-H2O]+	546.16901	213.8
[M+HCOO]-	608.16995	220.9
[M+CH3COO]-	622.18560	247.3
[M+Na-2H]-	584.14642	218.6
[M]+	563.17120	213.8
[M]-	563.17230	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.17903

217.5

[M+Na]+

586.16097

216.3

[M-H]-

562.16447

222.3

[M+NH4]+

581.20557

221.2

[M+K]+

602.13491

208.5

[M+H-H2O]+

546.16901

213.8

[M+HCOO]-

608.16995

220.9

[M+CH3COO]-

622.18560

247.3

[M+Na-2H]-

584.14642

218.6

[M]+

563.17120

213.8

[M]-

563.17230

213.8

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

Edoxaban n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe