PubChemLite - Saracatinib (C27H32ClN5O5)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCOC2=CC3=C(C(=C2)OC4CCOCC4)C(=NC=N3)NC5=C(C=CC6=C5OCO6)Cl

InChI

InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31)

InChIKey

OUKYUETWWIPKQR-UHFFFAOYSA-N

Compound name

N-(5-chloro-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine

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]+	542.21645	228.6
[M+Na]+	564.19839	231.8
[M-H]-	540.20189	237.1
[M+NH4]+	559.24299	226.8
[M+K]+	580.17233	228.8
[M+H-H2O]+	524.20643	213.9
[M+HCOO]-	586.20737	229.4
[M+CH3COO]-	600.22302	232.4
[M+Na-2H]-	562.18384	225.9
[M]+	541.20862	229.2
[M]-	541.20972	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.21645

228.6

[M+Na]+

564.19839

231.8

[M-H]-

540.20189

237.1

[M+NH4]+

559.24299

226.8

[M+K]+

580.17233

228.8

[M+H-H2O]+

524.20643

213.9

[M+HCOO]-

586.20737

229.4

[M+CH3COO]-

600.22302

232.4

[M+Na-2H]-

562.18384

225.9

[M]+

541.20862

229.2

[M]-

541.20972

229.2

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

Saracatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe