PubChemLite - Filanesib (C20H22F2N4O2S)

Structural Information

Molecular Formula

SMILES

CN(C(=O)N1[C@](SC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3)OC

InChI

InChI=1S/C20H22F2N4O2S/c1-25(28-2)19(27)26-20(11-6-12-23,14-7-4-3-5-8-14)29-18(24-26)16-13-15(21)9-10-17(16)22/h3-5,7-10,13H,6,11-12,23H2,1-2H3/t20-/m0/s1

InChIKey

LLXISKGBWFTGEI-FQEVSTJZSA-N

Compound name

(2S)-2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide

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]+	421.15044	195.4
[M+Na]+	443.13238	202.8
[M-H]-	419.13588	201.2
[M+NH4]+	438.17698	207.1
[M+K]+	459.10632	197.7
[M+H-H2O]+	403.14042	184.2
[M+HCOO]-	465.14136	210.3
[M+CH3COO]-	479.15701	229.7
[M+Na-2H]-	441.11783	193.1
[M]+	420.14261	197.1
[M]-	420.14371	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.15044

195.4

[M+Na]+

443.13238

202.8

[M-H]-

419.13588

201.2

[M+NH4]+

438.17698

207.1

[M+K]+

459.10632

197.7

[M+H-H2O]+

403.14042

184.2

[M+HCOO]-

465.14136

210.3

[M+CH3COO]-

479.15701

229.7

[M+Na-2H]-

441.11783

193.1

[M]+

420.14261

197.1

[M]-

420.14371

197.1

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

Filanesib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe