PubChemLite - Chembl20846 (C34H36N2O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H36N2O5S/c1-3-19-34(20-18-24-11-6-5-7-12-24)23-29(37)31(33(38)41-34)28(4-2)26-14-8-16-27(22-26)36-42(39,40)30-17-9-13-25-15-10-21-35-32(25)30/h5-17,21-22,28,36-37H,3-4,18-20,23H2,1-2H3

InChIKey

GBDZPSACWUYCKN-UHFFFAOYSA-N

Compound name

N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]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]+	585.24178	242.1
[M+Na]+	607.22372	245.4
[M-H]-	583.22722	251.5
[M+NH4]+	602.26832	243.6
[M+K]+	623.19766	240.1
[M+H-H2O]+	567.23176	229.4
[M+HCOO]-	629.23270	250.0
[M+CH3COO]-	643.24835	255.8
[M+Na-2H]-	605.20917	243.7
[M]+	584.23395	244.9
[M]-	584.23505	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.24178

242.1

[M+Na]+

607.22372

245.4

[M-H]-

583.22722

251.5

[M+NH4]+

602.26832

243.6

[M+K]+

623.19766

240.1

[M+H-H2O]+

567.23176

229.4

[M+HCOO]-

629.23270

250.0

[M+CH3COO]-

643.24835

255.8

[M+Na-2H]-

605.20917

243.7

[M]+

584.23395

244.9

[M]-

584.23505

244.9

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

Chembl20846

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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