PubChemLite - Chembl16257 (C28H28N2O5S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=CC=C5C#N)O

InChI

InChI=1S/C28H28N2O5S/c29-17-20-8-5-6-13-24(20)36(33,34)30-21-10-7-9-19(16-21)25(18-14-15-18)26-27(31)22-11-3-1-2-4-12-23(22)35-28(26)32/h5-10,13,16,18,25,30-31H,1-4,11-12,14-15H2

InChIKey

HEKGABFWPLZYTH-UHFFFAOYSA-N

Compound name

2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]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]+	505.17918	174.6
[M+Na]+	527.16112	181.7
[M-H]-	503.16462	179.6
[M+NH4]+	522.20572	176.0
[M+K]+	543.13506	178.2
[M+H-H2O]+	487.16916	168.9
[M+HCOO]-	549.17010	179.1
[M+CH3COO]-	563.18575	177.4
[M+Na-2H]-	525.14657	174.2
[M]+	504.17135	174.3
[M]-	504.17245	174.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.17918

174.6

[M+Na]+

527.16112

181.7

[M-H]-

503.16462

179.6

[M+NH4]+

522.20572

176.0

[M+K]+

543.13506

178.2

[M+H-H2O]+

487.16916

168.9

[M+HCOO]-

549.17010

179.1

[M+CH3COO]-

563.18575

177.4

[M+Na-2H]-

525.14657

174.2

[M]+

504.17135

174.3

[M]-

504.17245

174.3

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

Chembl16257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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