PubChemLite - 1,2-dihydro-2,5-7-trimethyl-6-phenyl-4-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)proposxy]-6h-pyrrolo[3,4-d]pyridazine-1-one (C27H30N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=C(N1C3=CC=CC=C3)C)C(=O)N(N=C2OCC(CN4CCC5=CC=CC=C5C4)O)C

InChI

InChI=1S/C27H30N4O3/c1-18-24-25(19(2)31(18)22-11-5-4-6-12-22)27(33)29(3)28-26(24)34-17-23(32)16-30-14-13-20-9-7-8-10-21(20)15-30/h4-12,23,32H,13-17H2,1-3H3

InChIKey

TVYFNDXCSZTSHN-UHFFFAOYSA-N

Compound name

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]-3,5,7-trimethyl-6-phenylpyrrolo[3,4-d]pyridazin-4-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]+	459.23906	216.8
[M+Na]+	481.22100	225.0
[M-H]-	457.22450	222.2
[M+NH4]+	476.26560	222.7
[M+K]+	497.19494	217.1
[M+H-H2O]+	441.22904	204.1
[M+HCOO]-	503.22998	228.7
[M+CH3COO]-	517.24563	223.5
[M+Na-2H]-	479.20645	215.2
[M]+	458.23123	219.7
[M]-	458.23233	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.23906

216.8

[M+Na]+

481.22100

225.0

[M-H]-

457.22450

222.2

[M+NH4]+

476.26560

222.7

[M+K]+

497.19494

217.1

[M+H-H2O]+

441.22904

204.1

[M+HCOO]-

503.22998

228.7

[M+CH3COO]-

517.24563

223.5

[M+Na-2H]-

479.20645

215.2

[M]+

458.23123

219.7

[M]-

458.23233

219.7

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

1,2-dihydro-2,5-7-trimethyl-6-phenyl-4-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)proposxy]-6h-pyrrolo[3,4-d]pyridazine-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe