CID 11518241

Trifarotene

Structural Information

Molecular Formula

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

7
Annotation Hits: 31
References: 324
Patents: 459.24097 Da
Monoisotopic Mass: 6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	460.24825	214.7
[M+Na]+	482.23019	218.2
[M-H]-	458.23369	223.1
[M+NH4]+	477.27479	221.5
[M+K]+	498.20413	212.3
[M+H-H2O]+	442.23823	204.5
[M+HCOO]-	504.23917	228.1
[M+CH3COO]-	518.25482	231.0
[M+Na-2H]-	480.21564	210.7
[M]+	459.24042	214.0
[M]-	459.24152	214.0

Literature stripe

Patent stripe