PubChemLite - Schembl5759058 (C24H23N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CNC5=O)C

InChI

InChI=1S/C24H23N5O3/c1-3-29-21-17(24(31)28(2)19-7-5-10-25-22(19)29)12-15(13-26-21)9-11-32-20-8-4-6-16-18(20)14-27-23(16)30/h4-8,10,12-13H,3,9,11,14H2,1-2H3,(H,27,30)

InChIKey

CLHSDLGGPWRSAY-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[(1-oxo-2,3-dihydroisoindol-4-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]+	430.18736	210.5
[M+Na]+	452.16930	220.1
[M-H]-	428.17280	214.2
[M+NH4]+	447.21390	217.5
[M+K]+	468.14324	215.4
[M+H-H2O]+	412.17734	198.1
[M+HCOO]-	474.17828	220.8
[M+CH3COO]-	488.19393	217.2
[M+Na-2H]-	450.15475	210.6
[M]+	429.17953	210.1
[M]-	429.18063	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.18736

210.5

[M+Na]+

452.16930

220.1

[M-H]-

428.17280

214.2

[M+NH4]+

447.21390

217.5

[M+K]+

468.14324

215.4

[M+H-H2O]+

412.17734

198.1

[M+HCOO]-

474.17828

220.8

[M+CH3COO]-

488.19393

217.2

[M+Na-2H]-

450.15475

210.6

[M]+

429.17953

210.1

[M]-

429.18063

210.1

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

Schembl5759058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe