PubChemLite - Schembl2836512 (C29H28FN3O8S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)N(C)S(=O)(=O)C

InChI

InChI=1S/C29H28FN3O8S/c1-5-39-29(36)18-8-12-20(13-9-18)32-25(34)16-40-24-14-21-23(15-22(24)33(3)42(4,37)38)41-27(26(21)28(35)31-2)17-6-10-19(30)11-7-17/h6-15H,5,16H2,1-4H3,(H,31,35)(H,32,34)

InChIKey

ZBJMJMBUVQNYGY-UHFFFAOYSA-N

Compound name

ethyl 4-[[2-[[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]oxy]acetyl]amino]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]+	598.16542	241.7
[M+Na]+	620.14736	245.8
[M-H]-	596.15086	253.1
[M+NH4]+	615.19196	245.1
[M+K]+	636.12130	245.8
[M+H-H2O]+	580.15540	231.1
[M+HCOO]-	642.15634	257.8
[M+CH3COO]-	656.17199	266.6
[M+Na-2H]-	618.13281	241.5
[M]+	597.15759	252.5
[M]-	597.15869	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.16542

241.7

[M+Na]+

620.14736

245.8

[M-H]-

596.15086

253.1

[M+NH4]+

615.19196

245.1

[M+K]+

636.12130

245.8

[M+H-H2O]+

580.15540

231.1

[M+HCOO]-

642.15634

257.8

[M+CH3COO]-

656.17199

266.6

[M+Na-2H]-

618.13281

241.5

[M]+

597.15759

252.5

[M]-

597.15869

252.5

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

Schembl2836512

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe