Chembl69464 (C23H28N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCC[C@H]2N1CC[C@@H](C2)NC(=O)C3=C(C=CC(=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C23H28N2O2/c1-16-6-5-9-20-15-19(12-13-25(16)20)24-23(27)21-14-18(10-11-22(21)26)17-7-3-2-4-8-17/h2-4,7-8,10-11,14,16,19-20,26H,5-6,9,12-13,15H2,1H3,(H,24,27)/t16-,19+,20-/m1/s1

InChIKey

FLXDHJNYWWMCKF-LSTHTHJFSA-N

Compound name

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

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]+	365.222376	189.0
[M+Na]+	387.204318	191.3
[M-H]-	363.207824	195.0
[M+NH4]+	382.248923	199.2
[M+K]+	403.178258	185.2
[M+H-H2O]+	347.212360	178.4
[M+HCOO]-	409.213301	201.7
[M+CH3COO]-	423.228951	196.0
[M+Na-2H]-	385.189766	188.9
[M]+	364.21455142	180.9
[M]-	364.21564858	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.222376

189.0

[M+Na]+

387.204318

191.3

[M-H]-

363.207824

195.0

[M+NH4]+

382.248923

199.2

[M+K]+

403.178258

185.2

[M+H-H2O]+

347.212360

178.4

[M+HCOO]-

409.213301

201.7

[M+CH3COO]-

423.228951

196.0

[M+Na-2H]-

385.189766

188.9

[M]+

364.21455142

180.9

[M]-

364.21564858

180.9

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

Chembl69464

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe