PubChemLite - Tinengotinib (C20H19ClN6O)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NN1)NC3=CC(=NC=C3C(=N2)C4=CC=CC=C4Cl)N5CCOCC5

InChI

InChI=1S/C20H19ClN6O/c1-12-18-20(26-25-12)23-16-10-17(27-6-8-28-9-7-27)22-11-14(16)19(24-18)13-4-2-3-5-15(13)21/h2-5,10-11H,6-9H2,1H3,(H2,23,25,26)

InChIKey

DQFCVOOFMXEPOC-UHFFFAOYSA-N

Compound name

4-[9-(2-chlorophenyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaen-13-yl]morpholine

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]+	395.13818	196.0
[M+Na]+	417.12012	206.0
[M-H]-	393.12362	198.9
[M+NH4]+	412.16472	200.7
[M+K]+	433.09406	200.7
[M+H-H2O]+	377.12816	181.2
[M+HCOO]-	439.12910	199.4
[M+CH3COO]-	453.14475	202.4
[M+Na-2H]-	415.10557	196.9
[M]+	394.13035	191.2
[M]-	394.13145	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.13818

196.0

[M+Na]+

417.12012

206.0

[M-H]-

393.12362

198.9

[M+NH4]+

412.16472

200.7

[M+K]+

433.09406

200.7

[M+H-H2O]+

377.12816

181.2

[M+HCOO]-

439.12910

199.4

[M+CH3COO]-

453.14475

202.4

[M+Na-2H]-

415.10557

196.9

[M]+

394.13035

191.2

[M]-

394.13145

191.2

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

Tinengotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe