PubChemLite - Sulfonamide-substituted cyclooctylpyranone deriv. 35q (C28H28F3NO6S)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)OC(F)(F)F)O

InChI

InChI=1S/C28H28F3NO6S/c29-28(30,31)38-20-12-14-21(15-13-20)39(35,36)32-19-7-5-6-18(16-19)24(17-10-11-17)25-26(33)22-8-3-1-2-4-9-23(22)37-27(25)34/h5-7,12-17,24,32-33H,1-4,8-11H2

InChIKey

WDXOTQOJUSCXDL-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-(trifluoromethoxy)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]+	564.16622	174.7
[M+Na]+	586.14816	178.6
[M-H]-	562.15166	178.2
[M+NH4]+	581.19276	174.3
[M+K]+	602.12210	177.6
[M+H-H2O]+	546.15620	169.1
[M+HCOO]-	608.15714	177.8
[M+CH3COO]-	622.17279	250.5
[M+Na-2H]-	584.13361	174.2
[M]+	563.15839	175.1
[M]-	563.15949	175.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.16622

174.7

[M+Na]+

586.14816

178.6

[M-H]-

562.15166

178.2

[M+NH4]+

581.19276

174.3

[M+K]+

602.12210

177.6

[M+H-H2O]+

546.15620

169.1

[M+HCOO]-

608.15714

177.8

[M+CH3COO]-

622.17279

250.5

[M+Na-2H]-

584.13361

174.2

[M]+

563.15839

175.1

[M]-

563.15949

175.1

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. 35q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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