PubChemLite - Chembl16316 (C27H28N2O5S)

Structural Information

Molecular Formula

SMILES

CCC(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/C27H28N2O5S/c1-2-22(25-26(30)23-10-5-3-4-6-11-24(23)34-27(25)31)19-8-7-9-20(16-19)29-35(32,33)21-14-12-18(17-28)13-15-21/h7-9,12-16,22,29-30H,2-6,10-11H2,1H3

InChIKey

ULRNZWUMNJXISM-UHFFFAOYSA-N

Compound name

4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]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]+	493.17918	189.4
[M+Na]+	515.16112	194.3
[M-H]-	491.16462	192.6
[M+NH4]+	510.20572	191.8
[M+K]+	531.13506	191.8
[M+H-H2O]+	475.16916	181.7
[M+HCOO]-	537.17010	192.6
[M+CH3COO]-	551.18575	248.8
[M+Na-2H]-	513.14657	186.9
[M]+	492.17135	187.4
[M]-	492.17245	187.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.17918

189.4

[M+Na]+

515.16112

194.3

[M-H]-

491.16462

192.6

[M+NH4]+

510.20572

191.8

[M+K]+

531.13506

191.8

[M+H-H2O]+

475.16916

181.7

[M+HCOO]-

537.17010

192.6

[M+CH3COO]-

551.18575

248.8

[M+Na-2H]-

513.14657

186.9

[M]+

492.17135

187.4

[M]-

492.17245

187.4

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

Chembl16316

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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