CID 11518241

Trifarotene

Structural Information

Molecular Formula
C29H33NO4
SMILES
CC(C)(C)C1=C(C=CC(=C1)C2=C(C=CC(=C2)C3=CC=C(C=C3)C(=O)O)OCCO)N4CCCC4
InChI
InChI=1S/C29H33NO4/c1-29(2,3)25-19-23(10-12-26(25)30-14-4-5-15-30)24-18-22(11-13-27(24)34-17-16-31)20-6-8-21(9-7-20)28(32)33/h6-13,18-19,31H,4-5,14-17H2,1-3H3,(H,32,33)
InChIKey
MFBCDACCJCDGBA-UHFFFAOYSA-N
Compound name
4-[3-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-4-(2-hydroxyethoxy)phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

31
References

324
Patents

459.24097 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.24825 216.4
[M+Na]+ 482.23019 229.0
[M+NH4]+ 477.27479 221.9
[M+K]+ 498.20413 223.8
[M-H]- 458.23369 221.9
[M+Na-2H]- 480.21564 223.7
[M]+ 459.24042 219.7
[M]- 459.24152 219.7
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