CID 46941175

Tug-469

Structural Information

Molecular Formula
C23H23NO2
SMILES
CC1=CC=CC=C1C2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O
InChI
InChI=1S/C23H23NO2/c1-17-5-2-3-8-22(17)20-7-4-6-19(15-20)16-24-21-12-9-18(10-13-21)11-14-23(25)26/h2-10,12-13,15,24H,11,14,16H2,1H3,(H,25,26)
InChIKey
RUPXKSLKGSSZCP-UHFFFAOYSA-N
Compound name
3-[4-[[3-(2-methylphenyl)phenyl]methylamino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

21
Patents

345.17288 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.18016 184.6
[M+Na]+ 368.16210 189.7
[M-H]- 344.16560 192.5
[M+NH4]+ 363.20670 196.2
[M+K]+ 384.13604 183.5
[M+H-H2O]+ 328.17014 174.9
[M+HCOO]- 390.17108 206.2
[M+CH3COO]- 404.18673 215.0
[M+Na-2H]- 366.14755 186.8
[M]+ 345.17233 184.1
[M]- 345.17343 184.1
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