PubChemLite - Naquotinib (C30H42N8O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)O[C@@H]5CCN(C5)C(=O)C=C

InChI

InChI=1S/C30H42N8O3/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1

InChIKey

QKDCLUARMDUUKN-XMMPIXPASA-N

Compound name

6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-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]+	563.34528	236.4
[M+Na]+	585.32722	244.6
[M+NH4]+	580.37182	238.0
[M+K]+	601.30116	241.8
[M-H]-	561.33072	241.3
[M+Na-2H]-	583.31267	240.2
[M]+	562.33745	238.2
[M]-	562.33855	238.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.34528

236.4

[M+Na]+

585.32722

244.6

[M+NH4]+

580.37182

238.0

[M+K]+

601.30116

241.8

[M-H]-

561.33072

241.3

[M+Na-2H]-

583.31267

240.2

[M]+

562.33745

238.2

[M]-

562.33855

238.2

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

Naquotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe