PubChemLite - Quiflapon (C34H35ClN2O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)SC1=C(N(C2=C1C=C(C=C2)OCC3=NC4=CC=CC=C4C=C3)CC5=CC=C(C=C5)Cl)CC(C)(C)C(=O)O

InChI

InChI=1S/C34H35ClN2O3S/c1-33(2,3)41-31-27-18-26(40-21-25-15-12-23-8-6-7-9-28(23)36-25)16-17-29(27)37(20-22-10-13-24(35)14-11-22)30(31)19-34(4,5)32(38)39/h6-18H,19-21H2,1-5H3,(H,38,39)

InChIKey

NZOONKHCNQFYCI-UHFFFAOYSA-N

Compound name

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)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]+	587.21298	248.8
[M+Na]+	609.19492	256.5
[M-H]-	585.19842	256.5
[M+NH4]+	604.23952	254.1
[M+K]+	625.16886	248.4
[M+H-H2O]+	569.20296	239.0
[M+HCOO]-	631.20390	252.0
[M+CH3COO]-	645.21955	254.3
[M+Na-2H]-	607.18037	247.6
[M]+	586.20515	259.3
[M]-	586.20625	259.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.21298

248.8

[M+Na]+

609.19492

256.5

[M-H]-

585.19842

256.5

[M+NH4]+

604.23952

254.1

[M+K]+

625.16886

248.4

[M+H-H2O]+

569.20296

239.0

[M+HCOO]-

631.20390

252.0

[M+CH3COO]-

645.21955

254.3

[M+Na-2H]-

607.18037

247.6

[M]+

586.20515

259.3

[M]-

586.20625

259.3

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

Quiflapon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe