PubChemLite - Sufugolix (C36H31F2N5O4S)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=CC=C1)CC2=C(SC3=C2C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)C5=CC=CC=C5)C6=CC=C(C=C6)NC(=O)NOC

InChI

InChI=1S/C36H31F2N5O4S/c1-41(20-23-10-5-3-6-11-23)21-28-31-33(44)43(26-12-7-4-8-13-26)36(46)42(22-27-29(37)14-9-15-30(27)38)34(31)48-32(28)24-16-18-25(19-17-24)39-35(45)40-47-2/h3-19H,20-22H2,1-2H3,(H2,39,40,45)

InChIKey

UCQSBGOFELXYIN-UHFFFAOYSA-N

Compound name

1-[4-[5-[[benzyl(methyl)amino]methyl]-1-[(2,6-difluorophenyl)methyl]-2,4-dioxo-3-phenylthieno[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]+	668.21378	256.3
[M+Na]+	690.19572	270.3
[M+NH4]+	685.24032	259.6
[M+K]+	706.16966	261.2
[M-H]-	666.19922	264.1
[M+Na-2H]-	688.18117	265.9
[M]+	667.20595	260.8
[M]-	667.20705	260.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.21378

256.3

[M+Na]+

690.19572

270.3

[M+NH4]+

685.24032

259.6

[M+K]+

706.16966

261.2

[M-H]-

666.19922

264.1

[M+Na-2H]-

688.18117

265.9

[M]+

667.20595

260.8

[M]-

667.20705

260.8

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

Sufugolix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe