PubChemLite - Schembl5745008 (C26H23N5O2)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NC=C1)N(C3=C(C=C(C=N3)CCOC4=CC=NC5=CC=CC=C54)C(=O)N2)C6CC6

InChI

InChI=1S/C26H23N5O2/c1-16-8-11-28-25-23(16)30-26(32)20-14-17(15-29-24(20)31(25)18-6-7-18)10-13-33-22-9-12-27-21-5-3-2-4-19(21)22/h2-5,8-9,11-12,14-15,18H,6-7,10,13H2,1H3,(H,30,32)

InChIKey

UVBXTVFFAUALDJ-UHFFFAOYSA-N

Compound name

2-cyclopropyl-7-methyl-13-(2-quinolin-4-yloxyethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-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]+	438.19246	222.1
[M+Na]+	460.17440	232.3
[M-H]-	436.17790	227.2
[M+NH4]+	455.21900	222.4
[M+K]+	476.14834	225.8
[M+H-H2O]+	420.18244	209.0
[M+HCOO]-	482.18338	232.4
[M+CH3COO]-	496.19903	227.2
[M+Na-2H]-	458.15985	224.6
[M]+	437.18463	221.7
[M]-	437.18573	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.19246

222.1

[M+Na]+

460.17440

232.3

[M-H]-

436.17790

227.2

[M+NH4]+

455.21900

222.4

[M+K]+

476.14834

225.8

[M+H-H2O]+

420.18244

209.0

[M+HCOO]-

482.18338

232.4

[M+CH3COO]-

496.19903

227.2

[M+Na-2H]-

458.15985

224.6

[M]+

437.18463

221.7

[M]-

437.18573

221.7

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

Schembl5745008

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe