PubChemLite - Schembl5745378 (C26H22FN5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1NC(=O)C3=C(N2C4CC4)N=CC(=C3)CCOC5=CC=NC6=CC=CC=C65)F

InChI

InChI=1S/C26H22FN5O2/c1-15-12-22(27)30-25-23(15)31-26(33)19-13-16(14-29-24(19)32(25)17-6-7-17)9-11-34-21-8-10-28-20-5-3-2-4-18(20)21/h2-5,8,10,12-14,17H,6-7,9,11H2,1H3,(H,31,33)

InChIKey

KFOASWCUXORQFN-UHFFFAOYSA-N

Compound name

2-cyclopropyl-5-fluoro-7-methyl-13-(2-quinolin-4-yloxyethyl)-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]+	456.18303	224.0
[M+Na]+	478.16497	234.9
[M-H]-	454.16847	228.2
[M+NH4]+	473.20957	223.8
[M+K]+	494.13891	228.0
[M+H-H2O]+	438.17301	210.1
[M+HCOO]-	500.17395	233.3
[M+CH3COO]-	514.18960	228.8
[M+Na-2H]-	476.15042	225.4
[M]+	455.17520	223.3
[M]-	455.17630	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.18303

224.0

[M+Na]+

478.16497

234.9

[M-H]-

454.16847

228.2

[M+NH4]+

473.20957

223.8

[M+K]+

494.13891

228.0

[M+H-H2O]+

438.17301

210.1

[M+HCOO]-

500.17395

233.3

[M+CH3COO]-

514.18960

228.8

[M+Na-2H]-

476.15042

225.4

[M]+

455.17520

223.3

[M]-

455.17630

223.3

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

Schembl5745378

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe