PubChemLite - Relugolix (C29H27F2N7O5S)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)NOC

InChI

InChI=1S/C29H27F2N7O5S/c1-36(2)14-19-24-26(39)38(22-12-13-23(42-3)34-33-22)29(41)37(15-18-20(30)6-5-7-21(18)31)27(24)44-25(19)16-8-10-17(11-9-16)32-28(40)35-43-4/h5-13H,14-15H2,1-4H3,(H2,32,35,40)

InChIKey

AOMXMOCNKJTRQP-UHFFFAOYSA-N

Compound name

1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

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]+	624.18358	243.1
[M+Na]+	646.16552	255.2
[M+NH4]+	641.21012	244.4
[M+K]+	662.13946	249.5
[M-H]-	622.16902	246.8
[M+Na-2H]-	644.15097	249.4
[M]+	623.17575	245.9
[M]-	623.17685	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.18358

243.1

[M+Na]+

646.16552

255.2

[M+NH4]+

641.21012

244.4

[M+K]+

662.13946

249.5

[M-H]-

622.16902

246.8

[M+Na-2H]-

644.15097

249.4

[M]+

623.17575

245.9

[M]-

623.17685

245.9

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

Relugolix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe