PubChemLite - Chembl16266 (C31H37NO6S)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)C(C3CC3)C4=C(C5=C(CCCCCC5)OC4=O)O

InChI

InChI=1S/C31H37NO6S/c1-2-3-19-37-24-15-17-25(18-16-24)39(35,36)32-23-10-8-9-22(20-23)28(21-13-14-21)29-30(33)26-11-6-4-5-7-12-27(26)38-31(29)34/h8-10,15-18,20-21,28,32-33H,2-7,11-14,19H2,1H3

InChIKey

TYICRGMXQPUREK-UHFFFAOYSA-N

Compound name

4-butoxy-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]+	552.24141	177.9
[M+Na]+	574.22335	181.1
[M-H]-	550.22685	182.9
[M+NH4]+	569.26795	177.7
[M+K]+	590.19729	180.3
[M+H-H2O]+	534.23139	173.1
[M+HCOO]-	596.23233	182.5
[M+CH3COO]-	610.24798	251.0
[M+Na-2H]-	572.20880	176.8
[M]+	551.23358	180.1
[M]-	551.23468	180.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.24141

177.9

[M+Na]+

574.22335

181.1

[M-H]-

550.22685

182.9

[M+NH4]+

569.26795

177.7

[M+K]+

590.19729

180.3

[M+H-H2O]+

534.23139

173.1

[M+HCOO]-

596.23233

182.5

[M+CH3COO]-

610.24798

251.0

[M+Na-2H]-

572.20880

176.8

[M]+

551.23358

180.1

[M]-

551.23468

180.1

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

Chembl16266

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe