PubChemLite - Ifebemtinib (C28H28F4N6O4)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)N(C5)C)C(F)(F)F)OC

InChI

InChI=1S/C28H28F4N6O4/c1-37-9-7-16(8-10-37)34-24(39)17-11-22(41-3)20(12-19(17)29)35-27-33-13-18(28(30,31)32)25(36-27)42-21-6-4-5-15-14-38(2)26(40)23(15)21/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,34,39)(H,33,35,36)

InChIKey

ULMMVBPTWVRPSI-UHFFFAOYSA-N

Compound name

2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide

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]+	589.21808	241.8
[M+Na]+	611.20002	247.7
[M-H]-	587.20352	245.5
[M+NH4]+	606.24462	241.2
[M+K]+	627.17396	240.5
[M+H-H2O]+	571.20806	225.5
[M+HCOO]-	633.20900	248.9
[M+CH3COO]-	647.22465	263.7
[M+Na-2H]-	609.18547	236.9
[M]+	588.21025	237.5
[M]-	588.21135	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.21808

241.8

[M+Na]+

611.20002

247.7

[M-H]-

587.20352

245.5

[M+NH4]+

606.24462

241.2

[M+K]+

627.17396

240.5

[M+H-H2O]+

571.20806

225.5

[M+HCOO]-

633.20900

248.9

[M+CH3COO]-

647.22465

263.7

[M+Na-2H]-

609.18547

236.9

[M]+

588.21025

237.5

[M]-

588.21135

237.5

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

Ifebemtinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe