40536-31-0 (C25H29N3O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29N3O3/c1-26-24(29)17-28-14-12-27(13-15-28)16-21-18-30-25(31-21)22-8-4-2-6-19(22)10-11-20-7-3-5-9-23(20)25/h2-11,21H,12-18H2,1H3,(H,26,29)

InChIKey

CIZVUZKPOWHXJO-UHFFFAOYSA-N

Compound name

N-methyl-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]+	420.228176	202.2
[M+Na]+	442.210118	206.2
[M-H]-	418.213624	211.0
[M+NH4]+	437.254723	211.5
[M+K]+	458.184058	205.3
[M+H-H2O]+	402.218160	191.6
[M+HCOO]-	464.219101	213.2
[M+CH3COO]-	478.234751	209.2
[M+Na-2H]-	440.195566	203.7
[M]+	419.22035142	197.2
[M]-	419.22144858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.228176

202.2

[M+Na]+

442.210118

206.2

[M-H]-

418.213624

211.0

[M+NH4]+

437.254723

211.5

[M+K]+

458.184058

205.3

[M+H-H2O]+

402.218160

191.6

[M+HCOO]-

464.219101

213.2

[M+CH3COO]-

478.234751

209.2

[M+Na-2H]-

440.195566

203.7

[M]+

419.22035142

197.2

[M]-

419.22144858

197.2

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

40536-31-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe