PubChemLite - Schembl12215216 (C26H21FN6O3)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2C(=C1)N3CCN(CC3)C(=O)C(=O)C4=CNC5=C(C=CC(=C45)F)C6=NOC=N6

InChI

InChI=1S/C26H21FN6O3/c1-15-12-21(16-4-2-3-5-20(16)30-15)32-8-10-33(11-9-32)26(35)24(34)18-13-28-23-17(25-29-14-36-31-25)6-7-19(27)22(18)23/h2-7,12-14,28H,8-11H2,1H3

InChIKey

UNDABZXBCOGPAD-UHFFFAOYSA-N

Compound name

1-[4-fluoro-7-(1,2,4-oxadiazol-3-yl)-1H-indol-3-yl]-2-[4-(2-methylquinolin-4-yl)piperazin-1-yl]ethane-1,2-dione

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]+	485.17320	213.8
[M+Na]+	507.15514	222.8
[M-H]-	483.15864	220.4
[M+NH4]+	502.19974	215.6
[M+K]+	523.12908	215.0
[M+H-H2O]+	467.16318	200.3
[M+HCOO]-	529.16412	222.9
[M+CH3COO]-	543.17977	220.0
[M+Na-2H]-	505.14059	210.5
[M]+	484.16537	214.0
[M]-	484.16647	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.17320

213.8

[M+Na]+

507.15514

222.8

[M-H]-

483.15864

220.4

[M+NH4]+

502.19974

215.6

[M+K]+

523.12908

215.0

[M+H-H2O]+

467.16318

200.3

[M+HCOO]-

529.16412

222.9

[M+CH3COO]-

543.17977

220.0

[M+Na-2H]-

505.14059

210.5

[M]+

484.16537

214.0

[M]-

484.16647

214.0

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

Schembl12215216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe