PubChemLite - Adomeglivant (C32H36F3NO4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1C2=CC=C(C=C2)C(C)(C)C)C)O[C@@H](CCC(F)(F)F)C3=CC=C(C=C3)C(=O)NCCC(=O)O

InChI

InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1

InChIKey

FASLTMSUPQDLIB-MHZLTWQESA-N

Compound name

3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid

Related CIDs

2D Structure

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]+	556.26692	236.9
[M+Na]+	578.24886	240.1
[M-H]-	554.25236	240.4
[M+NH4]+	573.29346	240.1
[M+K]+	594.22280	234.9
[M+H-H2O]+	538.25690	224.2
[M+HCOO]-	600.25784	247.4
[M+CH3COO]-	614.27349	255.7
[M+Na-2H]-	576.23431	231.7
[M]+	555.25909	236.7
[M]-	555.26019	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.26692

236.9

[M+Na]+

578.24886

240.1

[M-H]-

554.25236

240.4

[M+NH4]+

573.29346

240.1

[M+K]+

594.22280

234.9

[M+H-H2O]+

538.25690

224.2

[M+HCOO]-

600.25784

247.4

[M+CH3COO]-

614.27349

255.7

[M+Na-2H]-

576.23431

231.7

[M]+

555.25909

236.7

[M]-

555.26019

236.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Adomeglivant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe