PubChemLite - Schembl3743634 (C27H24F2N4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(CN(C3=O)CC4=CC=C(C=C4)F)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C27H24F2N4O6S2/c1-40(36,37)31-21-10-11-22-23(13-21)41(38,39)32-26(30-22)24-25(34)18(12-16-2-6-19(28)7-3-16)15-33(27(24)35)14-17-4-8-20(29)9-5-17/h2-11,13,18,31,34H,12,14-15H2,1H3,(H,30,32)

InChIKey

FCQWMQYHLOIMFU-UHFFFAOYSA-N

Compound name

N-[3-[1,3-bis[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	603.11781	234.3
[M+Na]+	625.09975	241.9
[M-H]-	601.10325	237.4
[M+NH4]+	620.14435	233.9
[M+K]+	641.07369	232.6
[M+H-H2O]+	585.10779	222.1
[M+HCOO]-	647.10873	234.3
[M+CH3COO]-	661.12438	237.5
[M+Na-2H]-	623.08520	236.4
[M]+	602.10998	234.1
[M]-	602.11108	234.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.11781

234.3

[M+Na]+

625.09975

241.9

[M-H]-

601.10325

237.4

[M+NH4]+

620.14435

233.9

[M+K]+

641.07369

232.6

[M+H-H2O]+

585.10779

222.1

[M+HCOO]-

647.10873

234.3

[M+CH3COO]-

661.12438

237.5

[M+Na-2H]-

623.08520

236.4

[M]+

602.10998

234.1

[M]-

602.11108

234.1

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

Schembl3743634

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe