PubChemLite - Selatinib ditosilate (C29H26ClFN4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl

InChI

InChI=1S/C29H26ClFN4O3S/c1-39(36)12-11-32-16-23-7-10-27(38-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)37-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)

InChIKey

OAMVGUFHZPRXOM-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]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]+	565.14711	232.8
[M+Na]+	587.12905	241.6
[M-H]-	563.13255	243.7
[M+NH4]+	582.17365	236.4
[M+K]+	603.10299	233.8
[M+H-H2O]+	547.13709	220.7
[M+HCOO]-	609.13803	244.2
[M+CH3COO]-	623.15368	239.8
[M+Na-2H]-	585.11450	232.8
[M]+	564.13928	241.9
[M]-	564.14038	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.14711

232.8

[M+Na]+

587.12905

241.6

[M-H]-

563.13255

243.7

[M+NH4]+

582.17365

236.4

[M+K]+

603.10299

233.8

[M+H-H2O]+

547.13709

220.7

[M+HCOO]-

609.13803

244.2

[M+CH3COO]-

623.15368

239.8

[M+Na-2H]-

585.11450

232.8

[M]+

564.13928

241.9

[M]-

564.14038

241.9

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

Selatinib ditosilate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe