PubChemLite - Gartisertib (C25H29F2N9O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C(=O)N2CCN(CC2)C3COC3)C4=C(C=NC=C4NC(=O)C5=C6N=CC(=CN6N=C5N)F)F

InChI

InChI=1S/C25H29F2N9O3/c26-16-9-30-23-20(22(28)32-36(23)12-16)24(37)31-19-11-29-10-18(27)21(19)34-3-1-15(2-4-34)25(38)35-7-5-33(6-8-35)17-13-39-14-17/h9-12,15,17H,1-8,13-14H2,(H2,28,32)(H,31,37)

InChIKey

QAYHKBLKSXWOEO-UHFFFAOYSA-N

Compound name

2-amino-6-fluoro-N-[5-fluoro-4-[4-[4-(oxetan-3-yl)piperazine-1-carbonyl]piperidin-1-yl]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

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]+	542.24343	229.3
[M+Na]+	564.22537	234.2
[M+NH4]+	559.26997	226.7
[M+K]+	580.19931	233.8
[M-H]-	540.22887	229.6
[M+Na-2H]-	562.21082	229.1
[M]+	541.23560	228.3
[M]-	541.23670	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.24343

229.3

[M+Na]+

564.22537

234.2

[M+NH4]+

559.26997

226.7

[M+K]+

580.19931

233.8

[M-H]-

540.22887

229.6

[M+Na-2H]-

562.21082

229.1

[M]+

541.23560

228.3

[M]-

541.23670

228.3

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

Gartisertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe