CID 10502916

204589-80-0

Structural Information

Molecular Formula
C26H24FNO4
SMILES
COC(=O)CC[C@@H]1[C@H](N(C1=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)OCC4=CC=CC=C4
InChI
InChI=1S/C26H24FNO4/c1-31-24(29)16-15-23-25(28(26(23)30)21-11-9-20(27)10-12-21)19-7-13-22(14-8-19)32-17-18-5-3-2-4-6-18/h2-14,23,25H,15-17H2,1H3/t23-,25-/m1/s1
InChIKey
KYSALESRYJDXBT-ILBGXUMGSA-N
Compound name
methyl 3-[(3R,4S)-1-(4-fluorophenyl)-2-oxo-4-(4-phenylmethoxyphenyl)azetidin-3-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

433.16895 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.176226 203.1
[M+Na]+ 456.158168 208.2
[M-H]- 432.161674 212.0
[M+NH4]+ 451.202773 204.3
[M+K]+ 472.132108 206.1
[M+H-H2O]+ 416.166210 184.8
[M+HCOO]- 478.167151 220.1
[M+CH3COO]- 492.182801 231.8
[M+Na-2H]- 454.143616 201.2
[M]+ 433.16840142 213.6
[M]- 433.16949858 213.6
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