PubChemLite - Schembl6958658 (C25H22FN5O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCC4=CC5=CC=CC=C5N=C4)C

InChI

InChI=1S/C25H22FN5O/c1-3-31-23-19(25(32)30(2)21-10-11-22(26)29-24(21)31)13-17(15-28-23)9-8-16-12-18-6-4-5-7-20(18)27-14-16/h4-7,10-15H,3,8-9H2,1-2H3

InChIKey

TYVSORPFGZTAPF-UHFFFAOYSA-N

Compound name

2-ethyl-5-fluoro-9-methyl-13-(2-quinolin-3-ylethyl)-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]+	428.18813	212.0
[M+Na]+	450.17007	223.1
[M-H]-	426.17357	215.1
[M+NH4]+	445.21467	218.1
[M+K]+	466.14401	217.3
[M+H-H2O]+	410.17811	197.5
[M+HCOO]-	472.17905	222.2
[M+CH3COO]-	486.19470	218.7
[M+Na-2H]-	448.15552	215.2
[M]+	427.18030	211.0
[M]-	427.18140	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.18813

212.0

[M+Na]+

450.17007

223.1

[M-H]-

426.17357

215.1

[M+NH4]+

445.21467

218.1

[M+K]+

466.14401

217.3

[M+H-H2O]+

410.17811

197.5

[M+HCOO]-

472.17905

222.2

[M+CH3COO]-

486.19470

218.7

[M+Na-2H]-

448.15552

215.2

[M]+

427.18030

211.0

[M]-

427.18140

211.0

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

Schembl6958658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe