PubChemLite - Pelitinib (C24H23ClFN5O2)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)/C=C/CN(C)C

InChI

InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+

InChIKey

WVUNYSQLFKLYNI-AATRIKPKSA-N

Compound name

(E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

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]+	468.15972	216.0
[M+Na]+	490.14166	225.1
[M-H]-	466.14516	219.7
[M+NH4]+	485.18626	223.4
[M+K]+	506.11560	217.0
[M+H-H2O]+	450.14970	199.0
[M+HCOO]-	512.15064	229.2
[M+CH3COO]-	526.16629	252.3
[M+Na-2H]-	488.12711	215.1
[M]+	467.15189	214.9
[M]-	467.15299	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.15972

216.0

[M+Na]+

490.14166

225.1

[M-H]-

466.14516

219.7

[M+NH4]+

485.18626

223.4

[M+K]+

506.11560

217.0

[M+H-H2O]+

450.14970

199.0

[M+HCOO]-

512.15064

229.2

[M+CH3COO]-

526.16629

252.3

[M+Na-2H]-

488.12711

215.1

[M]+

467.15189

214.9

[M]-

467.15299

214.9

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

Pelitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe