CID 11595431

Gw9508

Structural Information

Molecular Formula
C22H21NO3
SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O
InChI
InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)
InChIKey
DGENZVKCTGIDRZ-UHFFFAOYSA-N
Compound name
3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

115
References

2308
Patents

347.15213 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15941 185.6
[M+Na]+ 370.14135 200.0
[M+NH4]+ 365.18595 193.1
[M+K]+ 386.11529 191.1
[M-H]- 346.14485 192.2
[M+Na-2H]- 368.12680 196.0
[M]+ 347.15158 189.5
[M]- 347.15268 189.5
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