40536-33-2 (C26H31N3O3)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)CN1CCN(CC1)CC2COC3(O2)C4=CC=CC=C4C=CC5=CC=CC=C35

InChI

InChI=1S/C26H31N3O3/c1-27(2)25(30)18-29-15-13-28(14-16-29)17-22-19-31-26(32-22)23-9-5-3-7-20(23)11-12-21-8-4-6-10-24(21)26/h3-12,22H,13-19H2,1-2H3

InChIKey

ACJSAFLPLGTQOJ-UHFFFAOYSA-N

Compound name

N,N-dimethyl-2-[4-(spiro[1,3-dioxolane-2,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-4-ylmethyl)piperazin-1-yl]acetamide

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]+	434.243816	206.2
[M+Na]+	456.225758	209.8
[M-H]-	432.229264	216.0
[M+NH4]+	451.270363	215.4
[M+K]+	472.199698	209.9
[M+H-H2O]+	416.233800	195.4
[M+HCOO]-	478.234741	217.2
[M+CH3COO]-	492.250391	213.2
[M+Na-2H]-	454.211206	206.4
[M]+	433.23599142	202.4
[M]-	433.23708858	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.243816

206.2

[M+Na]+

456.225758

209.8

[M-H]-

432.229264

216.0

[M+NH4]+

451.270363

215.4

[M+K]+

472.199698

209.9

[M+H-H2O]+

416.233800

195.4

[M+HCOO]-

478.234741

217.2

[M+CH3COO]-

492.250391

213.2

[M+Na-2H]-

454.211206

206.4

[M]+

433.23599142

202.4

[M]-

433.23708858

202.4

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

40536-33-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe