PubChemLite - Tuxobertinib (C29H29ClN6O4)

Structural Information

Molecular Formula

SMILES

C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)OCCN5CCOCC5

InChI

InChI=1S/C29H29ClN6O4/c1-2-28(37)35-25-16-22-24(17-27(25)39-14-11-36-9-12-38-13-10-36)32-19-33-29(22)34-20-6-7-26(23(30)15-20)40-18-21-5-3-4-8-31-21/h2-8,15-17,19H,1,9-14,18H2,(H,35,37)(H,32,33,34)

InChIKey

HIBPKFXWOPYJPZ-UHFFFAOYSA-N

Compound name

N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-(2-morpholin-4-ylethoxy)quinazolin-6-yl]prop-2-enamide

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]+	561.20118	233.0
[M+Na]+	583.18312	236.3
[M-H]-	559.18662	239.8
[M+NH4]+	578.22772	229.9
[M+K]+	599.15706	229.5
[M+H-H2O]+	543.19116	216.9
[M+HCOO]-	605.19210	240.5
[M+CH3COO]-	619.20775	236.4
[M+Na-2H]-	581.16857	235.3
[M]+	560.19335	234.7
[M]-	560.19445	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.20118

233.0

[M+Na]+

583.18312

236.3

[M-H]-

559.18662

239.8

[M+NH4]+

578.22772

229.9

[M+K]+

599.15706

229.5

[M+H-H2O]+

543.19116

216.9

[M+HCOO]-

605.19210

240.5

[M+CH3COO]-

619.20775

236.4

[M+Na-2H]-

581.16857

235.3

[M]+

560.19335

234.7

[M]-

560.19445

234.7

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

Tuxobertinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe