PubChemLite - Ensartinib (C26H27Cl2FN6O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](N1)C)C(=O)C2=CC=C(C=C2)NC(=O)C3=NN=C(C(=C3)O[C@H](C)C4=C(C=CC(=C4Cl)F)Cl)N

InChI

InChI=1S/C26H27Cl2FN6O3/c1-13-11-35(12-14(2)31-13)26(37)16-4-6-17(7-5-16)32-25(36)20-10-21(24(30)34-33-20)38-15(3)22-18(27)8-9-19(29)23(22)28/h4-10,13-15,31H,11-12H2,1-3H3,(H2,30,34)(H,32,36)/t13-,14+,15-/m1/s1

InChIKey

GLYMPHUVMRFTFV-QLFBSQMISA-N

Compound name

6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-[(3S,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]pyridazine-3-carboxamide

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]+	561.15788	228.9
[M+Na]+	583.13982	234.7
[M-H]-	559.14332	232.6
[M+NH4]+	578.18442	227.6
[M+K]+	599.11376	226.7
[M+H-H2O]+	543.14786	215.8
[M+HCOO]-	605.14880	229.4
[M+CH3COO]-	619.16445	254.5
[M+Na-2H]-	581.12527	223.0
[M]+	560.15005	228.1
[M]-	560.15115	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.15788

228.9

[M+Na]+

583.13982

234.7

[M-H]-

559.14332

232.6

[M+NH4]+

578.18442

227.6

[M+K]+

599.11376

226.7

[M+H-H2O]+

543.14786

215.8

[M+HCOO]-

605.14880

229.4

[M+CH3COO]-

619.16445

254.5

[M+Na-2H]-

581.12527

223.0

[M]+

560.15005

228.1

[M]-

560.15115

228.1

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

Ensartinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe