Bosutinib (C26H29Cl2N5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCCOC2=C(C=C3C(=C2)N=CC(=C3NC4=CC(=C(C=C4Cl)Cl)OC)C#N)OC

InChI

InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)

InChIKey

UBPYILGKFZZVDX-UHFFFAOYSA-N

Compound name

4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile

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]+	530.172006	220.3
[M+Na]+	552.153948	229.7
[M-H]-	528.157454	222.6
[M+NH4]+	547.198553	223.2
[M+K]+	568.127888	220.1
[M+H-H2O]+	512.161990	202.1
[M+HCOO]-	574.162931	222.5
[M+CH3COO]-	588.178581	224.5
[M+Na-2H]-	550.139396	218.3
[M]+	529.16418142	220.4
[M]-	529.16527858	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.172006

220.3

[M+Na]+

552.153948

229.7

[M-H]-

528.157454

222.6

[M+NH4]+

547.198553

223.2

[M+K]+

568.127888

220.1

[M+H-H2O]+

512.161990

202.1

[M+HCOO]-

574.162931

222.5

[M+CH3COO]-

588.178581

224.5

[M+Na-2H]-

550.139396

218.3

[M]+

529.16418142

220.4

[M]-

529.16527858

220.4

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

Bosutinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe