PubChemLite - Fiboflapon (C38H43N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC1=NC=C(C=C1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OCC5=NC=C(C=C5)C)C(=C3CC(C)(C)C(=O)O)SC(C)(C)C

InChI

InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43)

InChIKey

DFQGDHBGRSTTHX-UHFFFAOYSA-N

Compound name

3-[3-tert-butylsulfanyl-1-[[4-(6-ethoxypyridin-3-yl)phenyl]methyl]-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic 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]+	638.30468	263.4
[M+Na]+	660.28662	268.6
[M-H]-	636.29012	271.8
[M+NH4]+	655.33122	262.8
[M+K]+	676.26056	261.5
[M+H-H2O]+	620.29466	251.3
[M+HCOO]-	682.29560	269.9
[M+CH3COO]-	696.31125	266.1
[M+Na-2H]-	658.27207	259.8
[M]+	637.29685	272.9
[M]-	637.29795	272.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

638.30468

263.4

[M+Na]+

660.28662

268.6

[M-H]-

636.29012

271.8

[M+NH4]+

655.33122

262.8

[M+K]+

676.26056

261.5

[M+H-H2O]+

620.29466

251.3

[M+HCOO]-

682.29560

269.9

[M+CH3COO]-

696.31125

266.1

[M+Na-2H]-

658.27207

259.8

[M]+

637.29685

272.9

[M]-

637.29795

272.9

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

Fiboflapon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe