PubChemLite - Schembl5744780 (C25H22FN5O2)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=NC5=CC=CC=C54)C

InChI

InChI=1S/C25H22FN5O2/c1-3-31-23-18(25(32)30(2)20-8-9-22(26)29-24(20)31)14-16(15-28-23)11-13-33-21-10-12-27-19-7-5-4-6-17(19)21/h4-10,12,14-15H,3,11,13H2,1-2H3

InChIKey

KYKLMTVFODLPDF-UHFFFAOYSA-N

Compound name

2-ethyl-5-fluoro-9-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]+	444.18303	214.6
[M+Na]+	466.16497	225.4
[M-H]-	442.16847	217.8
[M+NH4]+	461.20957	220.0
[M+K]+	482.13891	220.5
[M+H-H2O]+	426.17301	200.0
[M+HCOO]-	488.17395	225.0
[M+CH3COO]-	502.18960	221.2
[M+Na-2H]-	464.15042	218.1
[M]+	443.17520	214.9
[M]-	443.17630	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.18303

214.6

[M+Na]+

466.16497

225.4

[M-H]-

442.16847

217.8

[M+NH4]+

461.20957

220.0

[M+K]+

482.13891

220.5

[M+H-H2O]+

426.17301

200.0

[M+HCOO]-

488.17395

225.0

[M+CH3COO]-

502.18960

221.2

[M+Na-2H]-

464.15042

218.1

[M]+

443.17520

214.9

[M]-

443.17630

214.9

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

Schembl5744780

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe