105124-65-0 (C22H25NO4)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=CC=C1)OC)C(=O)N2CCO[C@@H]3[C@@H]2CCCC4=CC=CC=C34

InChI

InChI=1S/C22H25NO4/c1-25-18-11-6-12-19(26-2)20(18)22(24)23-13-14-27-21-16-9-4-3-7-15(16)8-5-10-17(21)23/h3-4,6-7,9,11-12,17,21H,5,8,10,13-14H2,1-2H3/t17-,21-/m0/s1

InChIKey

PDYIPMBWEDMEJD-UWJYYQICSA-N

Compound name

(2,6-dimethoxyphenyl)-[(2S,7S)-3-oxa-6-azatricyclo[9.4.0.02,7]pentadeca-1(15),11,13-trien-6-yl]methanone

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]+	368.185616	185.8
[M+Na]+	390.167558	190.1
[M-H]-	366.171064	193.5
[M+NH4]+	385.212163	196.5
[M+K]+	406.141498	191.5
[M+H-H2O]+	350.175600	177.6
[M+HCOO]-	412.176541	198.6
[M+CH3COO]-	426.192191	194.5
[M+Na-2H]-	388.153006	188.1
[M]+	367.17779142	183.2
[M]-	367.17888858	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.185616

185.8

[M+Na]+

390.167558

190.1

[M-H]-

366.171064

193.5

[M+NH4]+

385.212163

196.5

[M+K]+

406.141498

191.5

[M+H-H2O]+

350.175600

177.6

[M+HCOO]-

412.176541

198.6

[M+CH3COO]-

426.192191

194.5

[M+Na-2H]-

388.153006

188.1

[M]+

367.17779142

183.2

[M]-

367.17888858

183.2

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

105124-65-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe