PubChemLite - Schembl5759611 (C24H23N5O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CN(C5=O)O)C

InChI

InChI=1S/C24H23N5O4/c1-3-28-21-17(23(30)27(2)19-7-5-10-25-22(19)28)12-15(13-26-21)9-11-33-20-8-4-6-16-18(20)14-29(32)24(16)31/h4-8,10,12-13,32H,3,9,11,14H2,1-2H3

InChIKey

ZPNBUBWMRCOREY-UHFFFAOYSA-N

Compound name

2-ethyl-13-[2-[(2-hydroxy-1-oxo-3H-isoindol-4-yl)oxy]ethyl]-9-methyl-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]+	446.18230	214.1
[M+Na]+	468.16424	224.1
[M-H]-	444.16774	218.2
[M+NH4]+	463.20884	220.6
[M+K]+	484.13818	220.6
[M+H-H2O]+	428.17228	201.9
[M+HCOO]-	490.17322	224.5
[M+CH3COO]-	504.18887	220.9
[M+Na-2H]-	466.14969	213.7
[M]+	445.17447	215.4
[M]-	445.17557	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.18230

214.1

[M+Na]+

468.16424

224.1

[M-H]-

444.16774

218.2

[M+NH4]+

463.20884

220.6

[M+K]+

484.13818

220.6

[M+H-H2O]+

428.17228

201.9

[M+HCOO]-

490.17322

224.5

[M+CH3COO]-

504.18887

220.9

[M+Na-2H]-

466.14969

213.7

[M]+

445.17447

215.4

[M]-

445.17557

215.4

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

Schembl5759611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe