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]+ 584.17268 237.7
[M+Na]+ 606.15462 238.9
[M-H]- 582.15812 243.6
[M+NH4]+ 601.19922 228.0
[M+K]+ 622.12856 240.1
[M+H-H2O]+ 566.16266 217.5
[M+HCOO]- 628.16360 241.6
[M+CH3COO]- 642.17925 255.1
[M+Na-2H]- 604.14007 227.8
[M]+ 583.16485 243.1
[M]- 583.16595 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.