PubChemLite - Pnu-142633 (C24H30N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H30N4O3/c1-26-24(30)19-4-7-21-18(16-19)9-15-31-22(21)8-10-27-11-13-28(14-12-27)20-5-2-17(3-6-20)23(25)29/h2-7,16,22H,8-15H2,1H3,(H2,25,29)(H,26,30)/t22-/m0/s1

InChIKey

PNTVCCRNJOGKGA-QFIPXVFZSA-N

Compound name

(1S)-1-[2-[4-(4-carbamoylphenyl)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]+	423.23906	204.6
[M+Na]+	445.22100	205.9
[M-H]-	421.22450	210.5
[M+NH4]+	440.26560	209.4
[M+K]+	461.19494	201.7
[M+H-H2O]+	405.22904	192.3
[M+HCOO]-	467.22998	215.9
[M+CH3COO]-	481.24563	233.5
[M+Na-2H]-	443.20645	203.7
[M]+	422.23123	198.4
[M]-	422.23233	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.23906

204.6

[M+Na]+

445.22100

205.9

[M-H]-

421.22450

210.5

[M+NH4]+

440.26560

209.4

[M+K]+

461.19494

201.7

[M+H-H2O]+

405.22904

192.3

[M+HCOO]-

467.22998

215.9

[M+CH3COO]-

481.24563

233.5

[M+Na-2H]-

443.20645

203.7

[M]+

422.23123

198.4

[M]-

422.23233

198.4

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

Pnu-142633

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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