CID 118753695

Edoxaban n-glucuronide

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)[C@H]4[C@@H]([C@H]([C@@H]([C@H](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-OWWJRFFKSA-O
Compound name
(2S,3S,4S,5R,6R)-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
1
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 227.7
[M+Na]+ 747.20596 232.5
[M+NH4]+ 742.25056 231.5
[M+K]+ 763.17990 232.4
[M-H]- 723.20946 224.9
[M+Na-2H]- 745.19141 248.1
[M]+ 724.21619 229.6
[M]- 724.21729 229.6
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.