PubChemLite - N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3h-pyran-5-yl)propyl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide (C26H31F3N2O5S)

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)C(CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=CC(=C3)C(F)(F)F)O)CCC

InChI

InChI=1S/C26H31F3N2O5S/c1-4-11-25(12-5-2)16-21(32)23(24(33)36-25)20(6-3)17-8-7-9-19(14-17)31-37(34,35)22-15-18(10-13-30-22)26(27,28)29/h7-10,13-15,20,31-32H,4-6,11-12,16H2,1-3H3

InChIKey

IZHLMQJCDSYWCR-UHFFFAOYSA-N

Compound name

N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3H-pyran-5-yl)propyl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide

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]+	541.19783	225.8
[M+Na]+	563.17977	230.8
[M-H]-	539.18327	228.5
[M+NH4]+	558.22437	229.3
[M+K]+	579.15371	226.1
[M+H-H2O]+	523.18781	213.8
[M+HCOO]-	585.18875	231.0
[M+CH3COO]-	599.20440	246.3
[M+Na-2H]-	561.16522	225.5
[M]+	540.19000	226.6
[M]-	540.19110	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.19783

225.8

[M+Na]+

563.17977

230.8

[M-H]-

539.18327

228.5

[M+NH4]+

558.22437

229.3

[M+K]+

579.15371

226.1

[M+H-H2O]+

523.18781

213.8

[M+HCOO]-

585.18875

231.0

[M+CH3COO]-

599.20440

246.3

[M+Na-2H]-

561.16522

225.5

[M]+

540.19000

226.6

[M]-

540.19110

226.6

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

N-[3-[1-(4-hydroxy-6-oxo-2,2-dipropyl-3h-pyran-5-yl)propyl]phenyl]-4-(trifluoromethyl)pyridine-2-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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