PubChemLite - Pnu 109291 (C24H31N3O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC2=C(C=C1)[C@@H](OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)OC

InChI

InChI=1S/C24H31N3O3/c1-25-24(28)19-3-8-22-18(17-19)10-16-30-23(22)9-11-26-12-14-27(15-13-26)20-4-6-21(29-2)7-5-20/h3-8,17,23H,9-16H2,1-2H3,(H,25,28)/t23-/m0/s1

InChIKey

UDLSEQDYARNKTL-QHCPKHFHSA-N

Compound name

(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-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]+	410.24382	203.1
[M+Na]+	432.22576	215.7
[M+NH4]+	427.27036	209.8
[M+K]+	448.19970	207.9
[M-H]-	408.22926	210.1
[M+Na-2H]-	430.21121	208.7
[M]+	409.23599	206.8
[M]-	409.23709	206.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.24382

203.1

[M+Na]+

432.22576

215.7

[M+NH4]+

427.27036

209.8

[M+K]+

448.19970

207.9

[M-H]-

408.22926

210.1

[M+Na-2H]-

430.21121

208.7

[M]+

409.23599

206.8

[M]-

409.23709

206.8

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

Pnu 109291

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe