PubChemLite - Schembl7404568 (C36H39FN2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(C2=CC(=CC=C2)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)C(C)(C)C)O)CCC5=CC=C(C=C5)F

InChI

InChI=1S/C36H39FN2O5S/c1-5-19-36(20-18-24-14-16-27(37)17-15-24)23-29(40)31(34(41)44-36)32(35(2,3)4)26-10-6-12-28(22-26)39-45(42,43)30-13-7-9-25-11-8-21-38-33(25)30/h6-17,21-22,32,39-40H,5,18-20,23H2,1-4H3

InChIKey

YNDOWZZDZUXHHY-UHFFFAOYSA-N

Compound name

N-[3-[1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]quinoline-8-sulfonamide

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]+	631.26363	253.5
[M+Na]+	653.24557	256.9
[M-H]-	629.24907	261.7
[M+NH4]+	648.29017	253.5
[M+K]+	669.21951	252.0
[M+H-H2O]+	613.25361	240.3
[M+HCOO]-	675.25455	258.0
[M+CH3COO]-	689.27020	265.0
[M+Na-2H]-	651.23102	254.7
[M]+	630.25580	255.9
[M]-	630.25690	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.26363

253.5

[M+Na]+

653.24557

256.9

[M-H]-

629.24907

261.7

[M+NH4]+

648.29017

253.5

[M+K]+

669.21951

252.0

[M+H-H2O]+

613.25361

240.3

[M+HCOO]-

675.25455

258.0

[M+CH3COO]-

689.27020

265.0

[M+Na-2H]-

651.23102

254.7

[M]+

630.25580

255.9

[M]-

630.25690

255.9

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

Schembl7404568

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe