PubChemLite - Bgc201531 (C26H28N2O6S)

Structural Information

Molecular Formula

SMILES

CC1C(CC(O1)C(=O)NS(=O)(=O)C2=CC=CC=C2C)COC3=CC=C(C=C3)C4=NC=C(C=C4)OC

InChI

InChI=1S/C26H28N2O6S/c1-17-6-4-5-7-25(17)35(30,31)28-26(29)24-14-20(18(2)34-24)16-33-21-10-8-19(9-11-21)23-13-12-22(32-3)15-27-23/h4-13,15,18,20,24H,14,16H2,1-3H3,(H,28,29)

InChIKey

BGXAOTTWXYPIQN-UHFFFAOYSA-N

Compound name

4-[[4-(5-methoxypyridin-2-yl)phenoxy]methyl]-5-methyl-N-(2-methylphenyl)sulfonyloxolane-2-carboxamide

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]+	497.17408	218.6
[M+Na]+	519.15602	223.8
[M-H]-	495.15952	230.8
[M+NH4]+	514.20062	224.2
[M+K]+	535.12996	220.8
[M+H-H2O]+	479.16406	208.7
[M+HCOO]-	541.16500	232.5
[M+CH3COO]-	555.18065	238.9
[M+Na-2H]-	517.14147	217.2
[M]+	496.16625	224.2
[M]-	496.16735	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.17408

218.6

[M+Na]+

519.15602

223.8

[M-H]-

495.15952

230.8

[M+NH4]+

514.20062

224.2

[M+K]+

535.12996

220.8

[M+H-H2O]+

479.16406

208.7

[M+HCOO]-

541.16500

232.5

[M+CH3COO]-

555.18065

238.9

[M+Na-2H]-

517.14147

217.2

[M]+

496.16625

224.2

[M]-

496.16735

224.2

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

Bgc201531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe