PubChemLite - Rmi 61220 (C29H28N2O5)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)N2CCN(CC2)C3=CC4=CC=CC=C4C(=O)C5=CC=CC=C53

InChI

InChI=1S/C29H28N2O5/c1-34-25-17-20(18-26(35-2)28(25)36-3)29(33)31-14-12-30(13-15-31)24-16-19-8-4-5-9-21(19)27(32)23-11-7-6-10-22(23)24/h4-11,16-18H,12-15H2,1-3H3

InChIKey

PGYYKNPQBRHAKK-UHFFFAOYSA-N

Compound name

9-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-one

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]+	485.20711	221.6
[M+Na]+	507.18905	228.1
[M-H]-	483.19255	231.2
[M+NH4]+	502.23365	227.5
[M+K]+	523.16299	227.9
[M+H-H2O]+	467.19709	210.2
[M+HCOO]-	529.19803	235.3
[M+CH3COO]-	543.21368	228.6
[M+Na-2H]-	505.17450	221.6
[M]+	484.19928	222.6
[M]-	484.20038	222.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.20711

221.6

[M+Na]+

507.18905

228.1

[M-H]-

483.19255

231.2

[M+NH4]+

502.23365

227.5

[M+K]+

523.16299

227.9

[M+H-H2O]+

467.19709

210.2

[M+HCOO]-

529.19803

235.3

[M+CH3COO]-

543.21368

228.6

[M+Na-2H]-

505.17450

221.6

[M]+

484.19928

222.6

[M]-

484.20038

222.6

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

Rmi 61220

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe