PubChemLite - Linzagolix (C22H15F3N2O7S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C=C1)F)F)COC2=C(C=C(C(=C2)N3C(=O)C4=C(SC=C4NC3=O)C(=O)O)F)OC

InChI

InChI=1S/C22H15F3N2O7S/c1-32-14-4-3-10(23)18(25)9(14)7-34-16-6-13(11(24)5-15(16)33-2)27-20(28)17-12(26-22(27)31)8-35-19(17)21(29)30/h3-6,8H,7H2,1-2H3,(H,26,31)(H,29,30)

InChIKey

BMAAMIIYNNPHAB-UHFFFAOYSA-N

Compound name

3-[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]-2,4-dioxo-1H-thieno[3,4-d]pyrimidine-5-carboxylic 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]+	509.06248	212.1
[M+Na]+	531.04442	224.7
[M-H]-	507.04792	216.4
[M+NH4]+	526.08902	218.3
[M+K]+	547.01836	218.3
[M+H-H2O]+	491.05246	200.8
[M+HCOO]-	553.05340	223.4
[M+CH3COO]-	567.06905	237.8
[M+Na-2H]-	529.02987	207.9
[M]+	508.05465	220.2
[M]-	508.05575	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.06248

212.1

[M+Na]+

531.04442

224.7

[M-H]-

507.04792

216.4

[M+NH4]+

526.08902

218.3

[M+K]+

547.01836

218.3

[M+H-H2O]+

491.05246

200.8

[M+HCOO]-

553.05340

223.4

[M+CH3COO]-

567.06905

237.8

[M+Na-2H]-

529.02987

207.9

[M]+

508.05465

220.2

[M]-

508.05575

220.2

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

Linzagolix

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe