CID 46213069

Chembl5285583

Structural Information

Molecular Formula
C27H24N2O5
SMILES
COC1=CC=C(C=C1)C(=O)N2CCC(C2)(COC3=CC=C(C=C3)C4=CC=C(C=C4)C#N)C(=O)O
InChI
InChI=1S/C27H24N2O5/c1-33-23-10-8-22(9-11-23)25(30)29-15-14-27(17-29,26(31)32)18-34-24-12-6-21(7-13-24)20-4-2-19(16-28)3-5-20/h2-13H,14-15,17-18H2,1H3,(H,31,32)
InChIKey
MDVYCLAYSVNYDS-UHFFFAOYSA-N
Compound name
3-[[4-(4-cyanophenyl)phenoxy]methyl]-1-(4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

456.16852 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.17580 207.5
[M+Na]+ 479.15774 219.5
[M+NH4]+ 474.20234 210.6
[M+K]+ 495.13168 209.6
[M-H]- 455.16124 204.9
[M+Na-2H]- 477.14319 213.3
[M]+ 456.16797 207.7
[M]- 456.16907 207.7
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

patents stripe