PubChemLite - 126356-27-2 (C22H31NO3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@]([C@@H]2CCCC[C@H]2N1CCC3=CC(=C(C=C3)OC)OC)(C#C)O

InChI

InChI=1S/C22H31NO3/c1-5-22(24)15-16(2)23(19-9-7-6-8-18(19)22)13-12-17-10-11-20(25-3)21(14-17)26-4/h1,10-11,14,16,18-19,24H,6-9,12-13,15H2,2-4H3/t16-,18-,19-,22-/m1/s1

InChIKey

LEOOQJBPOUPUDQ-WGQQHEPDSA-N

Compound name

(2R,4R,4aR,8aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol

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]+	358.23768	185.8
[M+Na]+	380.21962	193.9
[M-H]-	356.22312	187.5
[M+NH4]+	375.26422	198.1
[M+K]+	396.19356	185.4
[M+H-H2O]+	340.22766	171.9
[M+HCOO]-	402.22860	193.1
[M+CH3COO]-	416.24425	219.9
[M+Na-2H]-	378.20507	184.6
[M]+	357.22985	178.5
[M]-	357.23095	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.23768

185.8

[M+Na]+

380.21962

193.9

[M-H]-

356.22312

187.5

[M+NH4]+

375.26422

198.1

[M+K]+

396.19356

185.4

[M+H-H2O]+

340.22766

171.9

[M+HCOO]-

402.22860

193.1

[M+CH3COO]-

416.24425

219.9

[M+Na-2H]-

378.20507

184.6

[M]+

357.22985

178.5

[M]-

357.23095

178.5

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

126356-27-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe