PubChemLite - N-[3-[cyclopropyl(4-hydroxy-7-methoxy-2-oxo-2h-1-benzopyran-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide (C26H22FNO6S)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NS(=O)(=O)C5=CC=C(C=C5)F)O

InChI

InChI=1S/C26H22FNO6S/c1-33-19-9-12-21-22(14-19)34-26(30)24(25(21)29)23(15-5-6-15)16-3-2-4-18(13-16)28-35(31,32)20-10-7-17(27)8-11-20/h2-4,7-15,23,28-29H,5-6H2,1H3

InChIKey

JPNYRBVKJYFOBV-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-7-methoxy-2-oxochromen-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide

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]+	496.12245	204.2
[M+Na]+	518.10439	212.8
[M-H]-	494.10789	215.8
[M+NH4]+	513.14899	205.4
[M+K]+	534.07833	208.4
[M+H-H2O]+	478.11243	194.2
[M+HCOO]-	540.11337	217.6
[M+CH3COO]-	554.12902	239.6
[M+Na-2H]-	516.08984	207.3
[M]+	495.11462	211.2
[M]-	495.11572	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.12245

204.2

[M+Na]+

518.10439

212.8

[M-H]-

494.10789

215.8

[M+NH4]+

513.14899

205.4

[M+K]+

534.07833

208.4

[M+H-H2O]+

478.11243

194.2

[M+HCOO]-

540.11337

217.6

[M+CH3COO]-

554.12902

239.6

[M+Na-2H]-

516.08984

207.3

[M]+

495.11462

211.2

[M]-

495.11572

211.2

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

N-[3-[cyclopropyl(4-hydroxy-7-methoxy-2-oxo-2h-1-benzopyran-3-yl)methyl]phenyl]-4-fluorobenzenesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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