CID 169502124

Edoxaban metabolite m3

Structural Information

Molecular Formula
C30H39ClN7O10S
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-chloropyridin-2-yl)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

compound 2d structure
2
Annotation Hits

1
References

0
Patents

724.21674 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.22402 234.3
[M+Na]+ 747.20596 239.5
[M-H]- 723.20946 231.0
[M+NH4]+ 742.25056 237.4
[M+K]+ 763.17990 233.7
[M+H-H2O]+ 707.21400 218.9
[M+HCOO]- 769.21494 239.0
[M+CH3COO]- 783.23059 242.7
[M+Na-2H]- 745.19141 259.3
[M]+ 724.21619 272.5
[M]- 724.21729 272.5
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.