PubChemLite - Chembl68046 (C24H28N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H28N2O3/c1-16-6-5-9-20-15-19(12-13-26(16)20)25-24(29)21-14-18(10-11-22(21)27)23(28)17-7-3-2-4-8-17/h2-4,7-8,10-11,14,16,19-20,27H,5-6,9,12-13,15H2,1H3,(H,25,29)/t16-,19+,20-/m1/s1

InChIKey

PGAHCGJSMFJREF-LSTHTHJFSA-N

Compound name

N-[(2S,6R,9aR)-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-5-benzoyl-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]+	393.21728	194.8
[M+Na]+	415.19922	196.3
[M-H]-	391.20272	200.6
[M+NH4]+	410.24382	203.5
[M+K]+	431.17316	190.9
[M+H-H2O]+	375.20726	184.1
[M+HCOO]-	437.20820	206.4
[M+CH3COO]-	451.22385	223.5
[M+Na-2H]-	413.18467	193.3
[M]+	392.20945	187.2
[M]-	392.21055	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.21728

194.8

[M+Na]+

415.19922

196.3

[M-H]-

391.20272

200.6

[M+NH4]+

410.24382

203.5

[M+K]+

431.17316

190.9

[M+H-H2O]+

375.20726

184.1

[M+HCOO]-

437.20820

206.4

[M+CH3COO]-

451.22385

223.5

[M+Na-2H]-

413.18467

193.3

[M]+

392.20945

187.2

[M]-

392.21055

187.2

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

Chembl68046

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe