PubChemLite - Schembl2841710 (C24H27FN2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N4CCC(C4)S(=O)(=O)C

InChI

InChI=1S/C24H27FN2O5S/c1-14(2)31-21-11-18-20(12-19(21)27-10-9-17(13-27)33(4,29)30)32-23(22(18)24(28)26-3)15-5-7-16(25)8-6-15/h5-8,11-12,14,17H,9-10,13H2,1-4H3,(H,26,28)

InChIKey

AXOIFMGIUWESCC-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-N-methyl-6-(3-methylsulfonylpyrrolidin-1-yl)-5-propan-2-yloxy-1-benzofuran-3-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]+	475.16976	212.8
[M+Na]+	497.15170	220.8
[M-H]-	473.15520	223.0
[M+NH4]+	492.19630	223.3
[M+K]+	513.12564	217.8
[M+H-H2O]+	457.15974	205.7
[M+HCOO]-	519.16068	225.9
[M+CH3COO]-	533.17633	236.7
[M+Na-2H]-	495.13715	209.2
[M]+	474.16193	219.6
[M]-	474.16303	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.16976

212.8

[M+Na]+

497.15170

220.8

[M-H]-

473.15520

223.0

[M+NH4]+

492.19630

223.3

[M+K]+

513.12564

217.8

[M+H-H2O]+

457.15974

205.7

[M+HCOO]-

519.16068

225.9

[M+CH3COO]-

533.17633

236.7

[M+Na-2H]-

495.13715

209.2

[M]+

474.16193

219.6

[M]-

474.16303

219.6

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

Schembl2841710

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe