PubChemLite - Schembl5758299 (C25H25N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CNC(=O)C5)C

InChI

InChI=1S/C25H25N5O3/c1-3-30-23-18(25(32)29(2)20-7-5-10-26-24(20)30)12-16(14-28-23)9-11-33-21-8-4-6-17-13-22(31)27-15-19(17)21/h4-8,10,12,14H,3,9,11,13,15H2,1-2H3,(H,27,31)

InChIKey

CYEDIDPMXHKJMQ-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-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]+	444.20302	215.7
[M+Na]+	466.18496	224.1
[M-H]-	442.18846	218.2
[M+NH4]+	461.22956	220.1
[M+K]+	482.15890	219.6
[M+H-H2O]+	426.19300	202.0
[M+HCOO]-	488.19394	223.3
[M+CH3COO]-	502.20959	221.1
[M+Na-2H]-	464.17041	217.6
[M]+	443.19519	213.3
[M]-	443.19629	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.20302

215.7

[M+Na]+

466.18496

224.1

[M-H]-

442.18846

218.2

[M+NH4]+

461.22956

220.1

[M+K]+

482.15890

219.6

[M+H-H2O]+

426.19300

202.0

[M+HCOO]-

488.19394

223.3

[M+CH3COO]-

502.20959

221.1

[M+Na-2H]-

464.17041

217.6

[M]+

443.19519

213.3

[M]-

443.19629

213.3

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

Schembl5758299

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe