PubChemLite - Schembl2874217 (C24H27FN4O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)NC(=O)N4CCNCC4

InChI

InChI=1S/C24H27FN4O4/c1-14(2)32-20-12-17-19(13-18(20)28-24(31)29-10-8-27-9-11-29)33-22(21(17)23(30)26-3)15-4-6-16(25)7-5-15/h4-7,12-14,27H,8-11H2,1-3H3,(H,26,30)(H,28,31)

InChIKey

SHBMCWJBXMPJGF-UHFFFAOYSA-N

Compound name

N-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-1-benzofuran-6-yl]piperazine-1-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]+	455.20891	209.2
[M+Na]+	477.19085	213.4
[M-H]-	453.19435	215.3
[M+NH4]+	472.23545	214.9
[M+K]+	493.16479	209.4
[M+H-H2O]+	437.19889	197.9
[M+HCOO]-	499.19983	223.0
[M+CH3COO]-	513.21548	236.2
[M+Na-2H]-	475.17630	206.9
[M]+	454.20108	207.6
[M]-	454.20218	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.20891

209.2

[M+Na]+

477.19085

213.4

[M-H]-

453.19435

215.3

[M+NH4]+

472.23545

214.9

[M+K]+

493.16479

209.4

[M+H-H2O]+

437.19889

197.9

[M+HCOO]-

499.19983

223.0

[M+CH3COO]-

513.21548

236.2

[M+Na-2H]-

475.17630

206.9

[M]+

454.20108

207.6

[M]-

454.20218

207.6

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

Schembl2874217

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe