PubChemLite - Chembl16445 (C28H30N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC(C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C#N)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C28H30N2O5S/c1-2-8-23(26-27(31)24-11-5-3-4-6-12-25(24)35-28(26)32)20-9-7-10-21(17-20)30-36(33,34)22-15-13-19(18-29)14-16-22/h7,9-10,13-17,23,30-31H,2-6,8,11-12H2,1H3

InChIKey

RKKXLJSFTPRDSM-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]phenyl]benzenesulfonamide

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]+	507.19481	191.2
[M+Na]+	529.17675	195.9
[M-H]-	505.18025	194.3
[M+NH4]+	524.22135	193.3
[M+K]+	545.15069	193.3
[M+H-H2O]+	489.18479	183.4
[M+HCOO]-	551.18573	194.2
[M+CH3COO]-	565.20138	249.9
[M+Na-2H]-	527.16220	188.5
[M]+	506.18698	189.2
[M]-	506.18808	189.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.19481

191.2

[M+Na]+

529.17675

195.9

[M-H]-

505.18025

194.3

[M+NH4]+

524.22135

193.3

[M+K]+

545.15069

193.3

[M+H-H2O]+

489.18479

183.4

[M+HCOO]-

551.18573

194.2

[M+CH3COO]-

565.20138

249.9

[M+Na-2H]-

527.16220

188.5

[M]+

506.18698

189.2

[M]-

506.18808

189.2

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

Chembl16445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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