CID 169501991

Ezetimibe metabolite sch 488128

Structural Information

Molecular Formula
C30H29F2NO9
SMILES
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)OC5[C@H]([C@@H]([C@H]([C@@H](O5)C(=O)O)O)O)O)O
InChI
InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(41-30-26(37)24(35)25(36)27(42-30)29(39)40)14-13-21-23(16-3-11-20(34)12-4-16)33(28(21)38)19-9-7-18(32)8-10-19/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24-,25-,26+,27-,30?/m1/s1
InChIKey
MPXLJVWGRVISEQ-FYYOBYOJSA-N
Compound name
(2R,3R,4R,5S)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

585.181 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.188276 239.3
[M+Na]+ 608.170218 239.7
[M-H]- 584.173724 243.9
[M+NH4]+ 603.214823 228.9
[M+K]+ 624.144158 240.9
[M+H-H2O]+ 568.178260 219.2
[M+HCOO]- 630.179201 241.5
[M+CH3COO]- 644.194851 253.9
[M+Na-2H]- 606.155666 228.9
[M]+ 585.18045142 243.7
[M]- 585.18154858 243.7
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.