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]+ 586.18828 239.3
[M+Na]+ 608.17022 239.7
[M-H]- 584.17372 243.9
[M+NH4]+ 603.21482 228.9
[M+K]+ 624.14416 240.9
[M+H-H2O]+ 568.17826 219.2
[M+HCOO]- 630.17920 241.5
[M+CH3COO]- 644.19485 253.9
[M+Na-2H]- 606.15567 228.9
[M]+ 585.18045 243.7
[M]- 585.18155 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.