PubChemLite - Sulfonamide-substituted cyclooctylpyranone deriv. 33d (C28H28F3NO5S)

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(F)(F)F)O

InChI

InChI=1S/C28H28F3NO5S/c29-28(30,31)21-11-5-6-13-23(21)38(35,36)32-19-9-7-8-18(16-19)24(17-14-15-17)25-26(33)20-10-3-1-2-4-12-22(20)37-27(25)34/h5-9,11,13,16-17,24,32-33H,1-4,10,12,14-15H2

InChIKey

STCFUMFKIACNHZ-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-(trifluoromethyl)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]+	548.17128	173.1
[M+Na]+	570.15322	177.2
[M-H]-	546.15672	176.7
[M+NH4]+	565.19782	173.1
[M+K]+	586.12716	175.9
[M+H-H2O]+	530.16126	167.6
[M+HCOO]-	592.16220	176.2
[M+CH3COO]-	606.17785	249.6
[M+Na-2H]-	568.13867	172.5
[M]+	547.16345	173.0
[M]-	547.16455	173.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.17128

173.1

[M+Na]+

570.15322

177.2

[M-H]-

546.15672

176.7

[M+NH4]+

565.19782

173.1

[M+K]+

586.12716

175.9

[M+H-H2O]+

530.16126

167.6

[M+HCOO]-

592.16220

176.2

[M+CH3COO]-

606.17785

249.6

[M+Na-2H]-

568.13867

172.5

[M]+

547.16345

173.0

[M]-

547.16455

173.0

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

Sulfonamide-substituted cyclooctylpyranone deriv. 33d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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