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	211.9
[M+Na]+	496.15222	217.9
[M-H]-	472.15572	216.2
[M+NH4]+	491.19682	216.5
[M+K]+	512.12616	211.0
[M+H-H2O]+	456.16026	198.4
[M+HCOO]-	518.16120	221.6
[M+CH3COO]-	532.17685	217.9
[M+Na-2H]-	494.13767	212.9
[M]+	473.16245	212.5
[M]-	473.16355	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.17028

211.9

[M+Na]+

496.15222

217.9

[M-H]-

472.15572

216.2

[M+NH4]+

491.19682

216.5

[M+K]+

512.12616

211.0

[M+H-H2O]+

456.16026

198.4

[M+HCOO]-

518.16120

221.6

[M+CH3COO]-

532.17685

217.9

[M+Na-2H]-

494.13767

212.9

[M]+

473.16245

212.5

[M]-

473.16355

212.5

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