PubChemLite - Elagolix (C32H30F5N3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(C(=O)N1CC2=C(C=CC=C2F)C(F)(F)F)C[C@@H](C3=CC=CC=C3)NCCCC(=O)O)C4=C(C(=CC=C4)OC)F

InChI

InChI=1S/C32H30F5N3O5/c1-19-28(21-11-6-14-26(45-2)29(21)34)30(43)40(18-25(20-9-4-3-5-10-20)38-16-8-15-27(41)42)31(44)39(19)17-22-23(32(35,36)37)12-7-13-24(22)33/h3-7,9-14,25,38H,8,15-18H2,1-2H3,(H,41,42)/t25-/m0/s1

InChIKey

HEAUOKZIVMZVQL-VWLOTQADSA-N

Compound name

4-[[(1R)-2-[5-(2-fluoro-3-methoxyphenyl)-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-1-yl]-1-phenylethyl]amino]butanoic 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]+	632.21788	253.7
[M+Na]+	654.19982	260.7
[M-H]-	630.20332	256.4
[M+NH4]+	649.24442	250.8
[M+K]+	670.17376	252.9
[M+H-H2O]+	614.20786	235.7
[M+HCOO]-	676.20880	262.6
[M+CH3COO]-	690.22445	268.8
[M+Na-2H]-	652.18527	247.0
[M]+	631.21005	253.0
[M]-	631.21115	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.21788

253.7

[M+Na]+

654.19982

260.7

[M-H]-

630.20332

256.4

[M+NH4]+

649.24442

250.8

[M+K]+

670.17376

252.9

[M+H-H2O]+

614.20786

235.7

[M+HCOO]-

676.20880

262.6

[M+CH3COO]-

690.22445

268.8

[M+Na-2H]-

652.18527

247.0

[M]+

631.21005

253.0

[M]-

631.21115

253.0

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

Elagolix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe