40536-24-1 (C26H32N2O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4CCC5=CC=CC=C35

InChI

InChI=1S/C26H32N2O4/c1-2-30-25(29)18-28-15-13-27(14-16-28)17-22-19-31-26(32-22)23-9-5-3-7-20(23)11-12-21-8-4-6-10-24(21)26/h3-10,22H,2,11-19H2,1H3

InChIKey

YIXFTQMCBBMIGM-UHFFFAOYSA-N

Compound name

ethyl 2-[4-(spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene]-4-ylmethyl)piperazin-1-yl]acetate

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]+	437.243476	206.1
[M+Na]+	459.225418	209.2
[M-H]-	435.228924	214.3
[M+NH4]+	454.270023	214.7
[M+K]+	475.199358	208.6
[M+H-H2O]+	419.233460	195.6
[M+HCOO]-	481.234401	214.5
[M+CH3COO]-	495.250051	212.5
[M+Na-2H]-	457.210866	205.5
[M]+	436.23565142	201.7
[M]-	436.23674858	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.243476

206.1

[M+Na]+

459.225418

209.2

[M-H]-

435.228924

214.3

[M+NH4]+

454.270023

214.7

[M+K]+

475.199358

208.6

[M+H-H2O]+

419.233460

195.6

[M+HCOO]-

481.234401

214.5

[M+CH3COO]-

495.250051

212.5

[M+Na-2H]-

457.210866

205.5

[M]+

436.23565142

201.7

[M]-

436.23674858

201.7

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

40536-24-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe