PubChemLite - Tandutinib (C31H42N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5

InChI

InChI=1S/C31H42N6O4/c1-23(2)41-25-10-8-24(9-11-25)34-31(38)37-17-15-36(16-18-37)30-26-20-28(39-3)29(21-27(26)32-22-33-30)40-19-7-14-35-12-5-4-6-13-35/h8-11,20-23H,4-7,12-19H2,1-3H3,(H,34,38)

InChIKey

UXXQOJXBIDBUAC-UHFFFAOYSA-N

Compound name

4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-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]+	563.33408	238.6
[M+Na]+	585.31602	237.3
[M-H]-	561.31952	242.1
[M+NH4]+	580.36062	234.4
[M+K]+	601.28996	231.2
[M+H-H2O]+	545.32406	221.7
[M+HCOO]-	607.32500	243.0
[M+CH3COO]-	621.34065	239.5
[M+Na-2H]-	583.30147	235.5
[M]+	562.32625	234.7
[M]-	562.32735	234.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.33408

238.6

[M+Na]+

585.31602

237.3

[M-H]-

561.31952

242.1

[M+NH4]+

580.36062

234.4

[M+K]+

601.28996

231.2

[M+H-H2O]+

545.32406

221.7

[M+HCOO]-

607.32500

243.0

[M+CH3COO]-

621.34065

239.5

[M+Na-2H]-

583.30147

235.5

[M]+

562.32625

234.7

[M]-

562.32735

234.7

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

Tandutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe