CID 169502242

Ezetimibe metabolite sch 57871-glucuronide

Structural Information

Molecular Formula
C30H27F2NO9
SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CCC(=O)C4=CC=C(C=C4)F)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C30H27F2NO9/c31-17-5-1-15(2-6-17)22(34)14-13-21-23(33(28(21)38)19-9-7-18(32)8-10-19)16-3-11-20(12-4-16)41-30-26(37)24(35)25(36)27(42-30)29(39)40/h1-12,21,23-27,30,35-37H,13-14H2,(H,39,40)/t21-,23-,24+,25+,26-,27+,30?/m1/s1
InChIKey
YLCUCLKTGSVDDA-REMCZNLMSA-N
Compound name
(2S,3S,4S,5R)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-oxopropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

583.1654 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.172676 237.7
[M+Na]+ 606.154618 238.9
[M-H]- 582.158124 243.6
[M+NH4]+ 601.199223 228.0
[M+K]+ 622.128558 240.1
[M+H-H2O]+ 566.162660 217.5
[M+HCOO]- 628.163601 241.6
[M+CH3COO]- 642.179251 255.1
[M+Na-2H]- 604.140066 227.8
[M]+ 583.16485142 243.1
[M]- 583.16594858 243.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.