PubChemLite - Schembl2838680 (C29H29FN2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N(CC4=CC=C(C=C4)C(=O)OC)S(=O)(=O)C

InChI

InChI=1S/C29H29FN2O7S/c1-17(2)38-25-14-22-24(39-27(26(22)28(33)31-3)19-10-12-21(30)13-11-19)15-23(25)32(40(5,35)36)16-18-6-8-20(9-7-18)29(34)37-4/h6-15,17H,16H2,1-5H3,(H,31,33)

InChIKey

YDURHFSMBMZWJC-UHFFFAOYSA-N

Compound name

methyl 4-[[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-1-benzofuran-6-yl]-methylsulfonylamino]methyl]benzoate

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]+	569.17525	236.8
[M+Na]+	591.15719	242.2
[M-H]-	567.16069	248.5
[M+NH4]+	586.20179	242.1
[M+K]+	607.13113	241.5
[M+H-H2O]+	551.16523	226.7
[M+HCOO]-	613.16617	251.7
[M+CH3COO]-	627.18182	260.2
[M+Na-2H]-	589.14264	235.0
[M]+	568.16742	247.8
[M]-	568.16852	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.17525

236.8

[M+Na]+

591.15719

242.2

[M-H]-

567.16069

248.5

[M+NH4]+

586.20179

242.1

[M+K]+

607.13113

241.5

[M+H-H2O]+

551.16523

226.7

[M+HCOO]-

613.16617

251.7

[M+CH3COO]-

627.18182

260.2

[M+Na-2H]-

589.14264

235.0

[M]+

568.16742

247.8

[M]-

568.16852

247.8

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

Schembl2838680

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe