PubChemLite - Schembl4702288 (C26H26N6O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C5=NC=CN5)C)C

InChI

InChI=1S/C26H26N6O2/c1-4-32-24-20(26(33)31(3)21-6-5-10-29-25(21)32)15-18(16-30-24)9-13-34-22-8-7-19(14-17(22)2)23-27-11-12-28-23/h5-8,10-12,14-16H,4,9,13H2,1-3H3,(H,27,28)

InChIKey

YFUUMGHHQNMHGU-UHFFFAOYSA-N

Compound name

2-ethyl-13-[2-[4-(1H-imidazol-2-yl)-2-methylphenoxy]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]+	455.21901	219.9
[M+Na]+	477.20095	229.6
[M-H]-	453.20445	224.6
[M+NH4]+	472.24555	223.6
[M+K]+	493.17489	224.1
[M+H-H2O]+	437.20899	205.4
[M+HCOO]-	499.20993	230.6
[M+CH3COO]-	513.22558	225.9
[M+Na-2H]-	475.18640	219.1
[M]+	454.21118	219.8
[M]-	454.21228	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.21901

219.9

[M+Na]+

477.20095

229.6

[M-H]-

453.20445

224.6

[M+NH4]+

472.24555

223.6

[M+K]+

493.17489

224.1

[M+H-H2O]+

437.20899

205.4

[M+HCOO]-

499.20993

230.6

[M+CH3COO]-

513.22558

225.9

[M+Na-2H]-

475.18640

219.1

[M]+

454.21118

219.8

[M]-

454.21228

219.8

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

Schembl4702288

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe