PubChemLite - Schembl2839140 (C23H25FN2O4)

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)O

InChI

InChI=1S/C23H25FN2O4/c1-13(2)29-20-10-17-19(11-18(20)26-9-8-16(27)12-26)30-22(21(17)23(28)25-3)14-4-6-15(24)7-5-14/h4-7,10-11,13,16,27H,8-9,12H2,1-3H3,(H,25,28)

InChIKey

RDDLAYNUAFURKT-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-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]+	413.18712	198.2
[M+Na]+	435.16906	205.4
[M-H]-	411.17256	206.9
[M+NH4]+	430.21366	209.8
[M+K]+	451.14300	201.8
[M+H-H2O]+	395.17710	189.7
[M+HCOO]-	457.17804	215.8
[M+CH3COO]-	471.19369	226.8
[M+Na-2H]-	433.15451	194.4
[M]+	412.17929	200.7
[M]-	412.18039	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.18712

198.2

[M+Na]+

435.16906

205.4

[M-H]-

411.17256

206.9

[M+NH4]+

430.21366

209.8

[M+K]+

451.14300

201.8

[M+H-H2O]+

395.17710

189.7

[M+HCOO]-

457.17804

215.8

[M+CH3COO]-

471.19369

226.8

[M+Na-2H]-

433.15451

194.4

[M]+

412.17929

200.7

[M]-

412.18039

200.7

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

Schembl2839140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe