PubChemLite - Schembl2835989 (C24H27FN2O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N4CCCC(C4)O

InChI

InChI=1S/C24H27FN2O4/c1-14(2)30-21-11-18-20(12-19(21)27-10-4-5-17(28)13-27)31-23(22(18)24(29)26-3)15-6-8-16(25)9-7-15/h6-9,11-12,14,17,28H,4-5,10,13H2,1-3H3,(H,26,29)

InChIKey

PEYVNHZOWAYBBK-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-(3-hydroxypiperidin-1-yl)-N-methyl-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]+	427.20278	203.5
[M+Na]+	449.18472	209.5
[M-H]-	425.18822	211.1
[M+NH4]+	444.22932	212.4
[M+K]+	465.15866	205.6
[M+H-H2O]+	409.19276	193.2
[M+HCOO]-	471.19370	218.3
[M+CH3COO]-	485.20935	230.4
[M+Na-2H]-	447.17017	200.6
[M]+	426.19495	203.8
[M]-	426.19605	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.20278

203.5

[M+Na]+

449.18472

209.5

[M-H]-

425.18822

211.1

[M+NH4]+

444.22932

212.4

[M+K]+

465.15866

205.6

[M+H-H2O]+

409.19276

193.2

[M+HCOO]-

471.19370

218.3

[M+CH3COO]-

485.20935

230.4

[M+Na-2H]-

447.17017

200.6

[M]+

426.19495

203.8

[M]-

426.19605

203.8

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

Schembl2835989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe