PubChemLite - Gilteritinib (C29H44N8O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC)NC5CCOCC5

InChI

InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)

InChIKey

GYQYAJJFPNQOOW-UHFFFAOYSA-N

Compound name

6-ethyl-3-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-ylamino)pyrazine-2-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]+	553.36092	238.8
[M+Na]+	575.34286	247.8
[M+NH4]+	570.38746	241.5
[M+K]+	591.31680	242.4
[M-H]-	551.34636	247.2
[M+Na-2H]-	573.32831	243.1
[M]+	552.35309	241.9
[M]-	552.35419	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.36092

238.8

[M+Na]+

575.34286

247.8

[M+NH4]+

570.38746

241.5

[M+K]+

591.31680

242.4

[M-H]-

551.34636

247.2

[M+Na-2H]-

573.32831

243.1

[M]+

552.35309

241.9

[M]-

552.35419

241.9

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

Gilteritinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe