PubChemLite - Schembl5756854 (C25H25N5O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CC(=O)N5C)C

InChI

InChI=1S/C25H25N5O3/c1-4-30-23-18(25(32)29(3)20-8-6-11-26-24(20)30)13-16(15-27-23)10-12-33-21-9-5-7-19-17(21)14-22(31)28(19)2/h5-9,11,13,15H,4,10,12,14H2,1-3H3

InChIKey

CVIQVNJJALJXRB-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[(1-methyl-2-oxo-3H-indol-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]+	444.20302	215.6
[M+Na]+	466.18496	226.0
[M-H]-	442.18846	220.6
[M+NH4]+	461.22956	222.9
[M+K]+	482.15890	221.8
[M+H-H2O]+	426.19300	202.9
[M+HCOO]-	488.19394	226.9
[M+CH3COO]-	502.20959	222.8
[M+Na-2H]-	464.17041	214.7
[M]+	443.19519	217.4
[M]-	443.19629	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.20302

215.6

[M+Na]+

466.18496

226.0

[M-H]-

442.18846

220.6

[M+NH4]+

461.22956

222.9

[M+K]+

482.15890

221.8

[M+H-H2O]+

426.19300

202.9

[M+HCOO]-

488.19394

226.9

[M+CH3COO]-

502.20959

222.8

[M+Na-2H]-

464.17041

214.7

[M]+

443.19519

217.4

[M]-

443.19629

217.4

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

Schembl5756854

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe