PubChemLite - Chembl2115405 (C21H32N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2CCCC[C@@H]2N1CCCNC(=O)C3=C(C=CC(=C3)C)O

InChI

InChI=1S/C21H32N2O2/c1-15-8-11-20(24)18(14-15)21(25)22-12-5-13-23-16(2)9-10-17-6-3-4-7-19(17)23/h8,11,14,16-17,19,24H,3-7,9-10,12-13H2,1-2H3,(H,22,25)/t16-,17+,19+/m1/s1

InChIKey

JYSCQQFMBWWEBV-AOIWGVFYSA-N

Compound name

N-[3-[(2R,4aS,8aS)-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]propyl]-2-hydroxy-5-methylbenzamide

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]+	345.25365	186.8
[M+Na]+	367.23559	188.8
[M-H]-	343.23909	189.6
[M+NH4]+	362.28019	198.6
[M+K]+	383.20953	183.8
[M+H-H2O]+	327.24363	177.7
[M+HCOO]-	389.24457	198.9
[M+CH3COO]-	403.26022	215.9
[M+Na-2H]-	365.22104	185.3
[M]+	344.24582	180.8
[M]-	344.24692	180.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.25365

186.8

[M+Na]+

367.23559

188.8

[M-H]-

343.23909

189.6

[M+NH4]+

362.28019

198.6

[M+K]+

383.20953

183.8

[M+H-H2O]+

327.24363

177.7

[M+HCOO]-

389.24457

198.9

[M+CH3COO]-

403.26022

215.9

[M+Na-2H]-

365.22104

185.3

[M]+

344.24582

180.8

[M]-

344.24692

180.8

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

Chembl2115405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe