PubChemLite - Chembl304601 (C21H32N2O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H32N2O2/c1-14-6-5-7-17-13-16(10-11-23(14)17)22-20(25)18-12-15(21(2,3)4)8-9-19(18)24/h8-9,12,14,16-17,24H,5-7,10-11,13H2,1-4H3,(H,22,25)/t14-,16+,17-/m1/s1

InChIKey

LWLJMDDFWFHZIV-HYVNUMGLSA-N

Compound name

N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-tert-butyl-2-hydroxybenzamide

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	186.9
[M+Na]+	367.23559	189.4
[M-H]-	343.23909	190.1
[M+NH4]+	362.28019	198.9
[M+K]+	383.20953	185.0
[M+H-H2O]+	327.24363	178.7
[M+HCOO]-	389.24457	197.5
[M+CH3COO]-	403.26022	215.8
[M+Na-2H]-	365.22104	186.5
[M]+	344.24582	180.4
[M]-	344.24692	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.25365

186.9

[M+Na]+

367.23559

189.4

[M-H]-

343.23909

190.1

[M+NH4]+

362.28019

198.9

[M+K]+

383.20953

185.0

[M+H-H2O]+

327.24363

178.7

[M+HCOO]-

389.24457

197.5

[M+CH3COO]-

403.26022

215.8

[M+Na-2H]-

365.22104

186.5

[M]+

344.24582

180.4

[M]-

344.24692

180.4

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

Chembl304601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe