PubChemLite - Zidesamtinib (C22H22FN7O)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(CC3=NN(N=C3C4=C(C=C(C=C4)F)[C@H](OC5=C(N=CC2=C5)N)C)C)C=N1

InChI

InChI=1S/C22H22FN7O/c1-4-30-21-13(11-26-30)7-18-20(28-29(3)27-18)16-6-5-15(23)9-17(16)12(2)31-19-8-14(21)10-25-22(19)24/h5-6,8-12H,4,7H2,1-3H3,(H2,24,25)/t12-/m1/s1

InChIKey

DTWUUAFTYSMNQX-GFCCVEGCSA-N

Compound name

(19R)-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,9,10,11,23-hexazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine

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]+	420.19426	201.8
[M+Na]+	442.17620	215.3
[M-H]-	418.17970	200.2
[M+NH4]+	437.22080	208.7
[M+K]+	458.15014	209.0
[M+H-H2O]+	402.18424	194.1
[M+HCOO]-	464.18518	212.6
[M+CH3COO]-	478.20083	209.3
[M+Na-2H]-	440.16165	201.8
[M]+	419.18643	204.6
[M]-	419.18753	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.19426

201.8

[M+Na]+

442.17620

215.3

[M-H]-

418.17970

200.2

[M+NH4]+

437.22080

208.7

[M+K]+

458.15014

209.0

[M+H-H2O]+

402.18424

194.1

[M+HCOO]-

464.18518

212.6

[M+CH3COO]-

478.20083

209.3

[M+Na-2H]-

440.16165

201.8

[M]+

419.18643

204.6

[M]-

419.18753

204.6

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

Zidesamtinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe