PubChemLite - Schembl4704791 (C27H28N6O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=CN(C=N5)C)C)C

InChI

InChI=1S/C27H28N6O2/c1-5-33-25-21(27(34)32(4)23-7-6-11-28-26(23)33)14-19(15-29-25)10-12-35-24-9-8-20(13-18(24)2)22-16-31(3)17-30-22/h6-9,11,13-17H,5,10,12H2,1-4H3

InChIKey

ATHDJABEBMACPI-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[2-methyl-4-(1-methylimidazol-4-yl)phenoxy]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]+	469.23468	225.0
[M+Na]+	491.21662	235.5
[M-H]-	467.22012	231.1
[M+NH4]+	486.26122	229.0
[M+K]+	507.19056	230.5
[M+H-H2O]+	451.22466	210.2
[M+HCOO]-	513.22560	236.7
[M+CH3COO]-	527.24125	231.4
[M+Na-2H]-	489.20207	223.2
[M]+	468.22685	227.2
[M]-	468.22795	227.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.23468

225.0

[M+Na]+

491.21662

235.5

[M-H]-

467.22012

231.1

[M+NH4]+

486.26122

229.0

[M+K]+

507.19056

230.5

[M+H-H2O]+

451.22466

210.2

[M+HCOO]-

513.22560

236.7

[M+CH3COO]-

527.24125

231.4

[M+Na-2H]-

489.20207

223.2

[M]+

468.22685

227.2

[M]-

468.22795

227.2

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

Schembl4704791

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe