PubChemLite - Ald-52 (C22H27N3O2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C(=O)C)C

InChI

InChI=1S/C22H27N3O2/c1-5-24(6-2)22(27)16-10-18-17-8-7-9-19-21(17)15(13-25(19)14(3)26)11-20(18)23(4)12-16/h7-10,13,16,20H,5-6,11-12H2,1-4H3/t16-,20-/m1/s1

InChIKey

FJOWXGYLIWJFCH-OXQOHEQNSA-N

Compound name

(6aR,9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-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]+	366.21761	191.3
[M+Na]+	388.19955	198.0
[M-H]-	364.20305	195.1
[M+NH4]+	383.24415	206.7
[M+K]+	404.17349	193.7
[M+H-H2O]+	348.20759	182.4
[M+HCOO]-	410.20853	205.9
[M+CH3COO]-	424.22418	227.3
[M+Na-2H]-	386.18500	191.2
[M]+	365.20978	195.0
[M]-	365.21088	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.21761

191.3

[M+Na]+

388.19955

198.0

[M-H]-

364.20305

195.1

[M+NH4]+

383.24415

206.7

[M+K]+

404.17349

193.7

[M+H-H2O]+

348.20759

182.4

[M+HCOO]-

410.20853

205.9

[M+CH3COO]-

424.22418

227.3

[M+Na-2H]-

386.18500

191.2

[M]+

365.20978

195.0

[M]-

365.21088

195.0

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

Ald-52

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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