PubChemLite - Sapitinib (C23H25ClFN5O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)CN1CCC(CC1)OC2=C(C=C3C(=C2)C(=NC=N3)NC4=C(C(=CC=C4)Cl)F)OC

InChI

InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)

InChIKey

DFJSJLGUIXFDJP-UHFFFAOYSA-N

Compound name

2-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-N-methylacetamide

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]+	474.17028	211.4
[M+Na]+	496.15222	224.4
[M+NH4]+	491.19682	216.4
[M+K]+	512.12616	216.6
[M-H]-	472.15572	215.5
[M+Na-2H]-	494.13767	217.5
[M]+	473.16245	214.4
[M]-	473.16355	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.17028

211.4

[M+Na]+

496.15222

224.4

[M+NH4]+

491.19682

216.4

[M+K]+

512.12616

216.6

[M-H]-

472.15572

215.5

[M+Na-2H]-

494.13767

217.5

[M]+

473.16245

214.4

[M]-

473.16355

214.4

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

Sapitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe