Edoxaban metabolite m3 (C30H39ClN7O10S)

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)C4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C(=O)NC5=NC=C(C=C5)Cl

InChI

InChI=1S/C30H38ClN7O10S/c1-37(2)28(45)13-4-6-15(33-24(42)25(43)36-19-7-5-14(31)11-32-19)17(10-13)34-26(44)27-35-16-8-9-38(3,12-18(16)49-27)29-22(41)20(39)21(40)23(48-29)30(46)47/h5,7,11,13,15,17,20-23,29,39-41H,4,6,8-10,12H2,1-3H3,(H3-,32,33,34,36,42,43,44,46,47)/p+1/t13-,15-,17+,20?,21?,22?,23?,29?,38?/m0/s1

InChIKey

SGEBYLVLDVGYQI-VBDWRQTNSA-O

Compound name

6-[2-[[(1R,2S,5S)-2-[[2-[(5-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]-5-(dimethylcarbamoyl)cyclohexyl]carbamoyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-ium-5-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	725.224016	234.3
[M+Na]+	747.205958	239.5
[M-H]-	723.209464	231.0
[M+NH4]+	742.250563	237.4
[M+K]+	763.179898	233.7
[M+H-H2O]+	707.214000	218.9
[M+HCOO]-	769.214941	239.0
[M+CH3COO]-	783.230591	242.7
[M+Na-2H]-	745.191406	259.3
[M]+	724.21619142	272.5
[M]-	724.21728858	272.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

725.224016

234.3

[M+Na]+

747.205958

239.5

[M-H]-

723.209464

231.0

[M+NH4]+

742.250563

237.4

[M+K]+

763.179898

233.7

[M+H-H2O]+

707.214000

218.9

[M+HCOO]-

769.214941

239.0

[M+CH3COO]-

783.230591

242.7

[M+Na-2H]-

745.191406

259.3

[M]+

724.21619142

272.5

[M]-

724.21728858

272.5

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

Edoxaban metabolite m3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe