PubChemLite - Chembl424600 (C25H38N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=CC4=C(C=C3O)C(CCC4(C)C)(C)C

InChI

InChI=1S/C25H38N2O2/c1-16-7-6-8-18-13-17(9-12-27(16)18)26-23(29)19-14-20-21(15-22(19)28)25(4,5)11-10-24(20,2)3/h14-18,28H,6-13H2,1-5H3,(H,26,29)/t16-,17+,18-/m1/s1

InChIKey

SQPKIVXQRFZKAR-FGTMMUONSA-N

Compound name

N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalene-2-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]+	399.30061	201.0
[M+Na]+	421.28255	204.5
[M-H]-	397.28605	204.5
[M+NH4]+	416.32715	215.7
[M+K]+	437.25649	199.2
[M+H-H2O]+	381.29059	191.8
[M+HCOO]-	443.29153	208.2
[M+CH3COO]-	457.30718	228.2
[M+Na-2H]-	419.26800	199.3
[M]+	398.29278	193.6
[M]-	398.29388	193.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.30061

201.0

[M+Na]+

421.28255

204.5

[M-H]-

397.28605

204.5

[M+NH4]+

416.32715

215.7

[M+K]+

437.25649

199.2

[M+H-H2O]+

381.29059

191.8

[M+HCOO]-

443.29153

208.2

[M+CH3COO]-

457.30718

228.2

[M+Na-2H]-

419.26800

199.3

[M]+

398.29278

193.6

[M]-

398.29388

193.6

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

Chembl424600

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe