PubChemLite - Schembl4702991 (C26H26N6O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)N5C=CN=C5)C)C

InChI

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

InChIKey

OYZJKNRSDBZTFV-UHFFFAOYSA-N

Compound name

2-ethyl-13-[2-(4-imidazol-1-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	219.7
[M+Na]+	477.20095	229.8
[M-H]-	453.20445	225.5
[M+NH4]+	472.24555	224.0
[M+K]+	493.17489	224.8
[M+H-H2O]+	437.20899	204.8
[M+HCOO]-	499.20993	231.7
[M+CH3COO]-	513.22558	226.3
[M+Na-2H]-	475.18640	219.1
[M]+	454.21118	221.1
[M]-	454.21228	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.21901

219.7

[M+Na]+

477.20095

229.8

[M-H]-

453.20445

225.5

[M+NH4]+

472.24555

224.0

[M+K]+

493.17489

224.8

[M+H-H2O]+

437.20899

204.8

[M+HCOO]-

499.20993

231.7

[M+CH3COO]-

513.22558

226.3

[M+Na-2H]-

475.18640

219.1

[M]+

454.21118

221.1

[M]-

454.21228

221.1

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

Schembl4702991

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe