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]+	358.237676	185.8
[M+Na]+	380.219618	193.9
[M-H]-	356.223124	187.5
[M+NH4]+	375.264223	198.1
[M+K]+	396.193558	185.4
[M+H-H2O]+	340.227660	171.9
[M+HCOO]-	402.228601	193.1
[M+CH3COO]-	416.244251	219.9
[M+Na-2H]-	378.205066	184.6
[M]+	357.22985142	178.5
[M]-	357.23094858	178.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.237676

185.8

[M+Na]+

380.219618

193.9

[M-H]-

356.223124

187.5

[M+NH4]+

375.264223

198.1

[M+K]+

396.193558

185.4

[M+H-H2O]+

340.227660

171.9

[M+HCOO]-

402.228601

193.1

[M+CH3COO]-

416.244251

219.9

[M+Na-2H]-

378.205066

184.6

[M]+

357.22985142

178.5

[M]-

357.23094858

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