PubChemLite - Ns00117844 (C25H19F5N2O6S2)

Structural Information

Molecular Formula

SMILES

C1C(C(C2=C(O1)C=CC(=C2)OCC3=NC4=CC(=C(C=C4S3)F)F)O)CC5=C(C=CC(=C5)NS(=O)(=O)C(F)(F)F)O

InChI

InChI=1S/C25H19F5N2O6S2/c26-17-8-19-22(9-18(17)27)39-23(31-19)11-37-15-2-4-21-16(7-15)24(34)13(10-38-21)5-12-6-14(1-3-20(12)33)32-40(35,36)25(28,29)30/h1-4,6-9,13,24,32-34H,5,10-11H2

InChIKey

ZEILRBGTCZUBLG-UHFFFAOYSA-N

Compound name

N-[3-[[6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-hydroxyphenyl]-1,1,1-trifluoromethanesulfonamide

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]+	603.06778	229.4
[M+Na]+	625.04972	238.5
[M-H]-	601.05322	231.2
[M+NH4]+	620.09432	232.4
[M+K]+	641.02366	232.0
[M+H-H2O]+	585.05776	218.5
[M+HCOO]-	647.05870	229.5
[M+CH3COO]-	661.07435	251.7
[M+Na-2H]-	623.03517	231.5
[M]+	602.05995	231.6
[M]-	602.06105	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.06778

229.4

[M+Na]+

625.04972

238.5

[M-H]-

601.05322

231.2

[M+NH4]+

620.09432

232.4

[M+K]+

641.02366

232.0

[M+H-H2O]+

585.05776

218.5

[M+HCOO]-

647.05870

229.5

[M+CH3COO]-

661.07435

251.7

[M+Na-2H]-

623.03517

231.5

[M]+

602.05995

231.6

[M]-

602.06105

231.6

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

Ns00117844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe