PubChemLite - Irindalone (C24H29FN4O)

Structural Information

Molecular Formula

SMILES

C1CN(C(=O)N1)CCN2CCN(CC2)[C@@H]3C[C@H](C4=CC=CC=C34)C5=CC=C(C=C5)F

InChI

InChI=1S/C24H29FN4O/c25-19-7-5-18(6-8-19)22-17-23(21-4-2-1-3-20(21)22)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30/h1-8,22-23H,9-17H2,(H,26,30)/t22-,23+/m0/s1

InChIKey

GHAMYXPEZSUOCU-XZOQPEGZSA-N

Compound name

1-[2-[4-[(1R,3S)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one

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]+	409.23982	201.6
[M+Na]+	431.22176	205.5
[M-H]-	407.22526	206.2
[M+NH4]+	426.26636	209.6
[M+K]+	447.19570	197.0
[M+H-H2O]+	391.22980	188.3
[M+HCOO]-	453.23074	210.2
[M+CH3COO]-	467.24639	207.2
[M+Na-2H]-	429.20721	194.4
[M]+	408.23199	192.6
[M]-	408.23309	192.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.23982

201.6

[M+Na]+

431.22176

205.5

[M-H]-

407.22526

206.2

[M+NH4]+

426.26636

209.6

[M+K]+

447.19570

197.0

[M+H-H2O]+

391.22980

188.3

[M+HCOO]-

453.23074

210.2

[M+CH3COO]-

467.24639

207.2

[M+Na-2H]-

429.20721

194.4

[M]+

408.23199

192.6

[M]-

408.23309

192.6

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

Irindalone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe