CID 58701903

530441-39-5

Structural Information

Molecular Formula
C34H29F6NO5
SMILES
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(C(O[C@@H](N2C(=O)OCC3=CC=CC=C3)C4=CC=CC=C4)O)C5=CC=CC=C5
InChI
InChI=1S/C34H29F6NO5/c1-22(25-17-27(33(35,36)37)19-28(18-25)34(38,39)40)45-21-32(26-15-9-4-10-16-26)30(42)46-29(24-13-7-3-8-14-24)41(32)31(43)44-20-23-11-5-2-6-12-23/h2-19,22,29-30,42H,20-21H2,1H3/t22-,29-,30?,32-/m1/s1
InChIKey
GVQJXOMRECYGJZ-PEHXVVCQSA-N
Compound name
benzyl (2R,4S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-hydroxy-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

645.195 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.20228 236.7
[M+Na]+ 668.18422 241.8
[M+NH4]+ 663.22882 237.2
[M+K]+ 684.15816 237.0
[M-H]- 644.18772 234.7
[M+Na-2H]- 666.16967 239.2
[M]+ 645.19445 236.6
[M]- 645.19555 236.6
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

patents stripe