PubChemLite - Conteltinib (C32H45N9O3S)

Structural Information

Molecular Formula

SMILES

CC(C)NS(=O)(=O)C1=CC=CC=C1NC2=NC(=NC3=C2CCN3)NC4=C(C=C(C=C4)N5CCC(CC5)N6CCN(CC6)C)OC

InChI

InChI=1S/C32H45N9O3S/c1-22(2)38-45(42,43)29-8-6-5-7-27(29)34-31-25-11-14-33-30(25)36-32(37-31)35-26-10-9-24(21-28(26)44-4)40-15-12-23(13-16-40)41-19-17-39(3)18-20-41/h5-10,21-23,38H,11-20H2,1-4H3,(H3,33,34,35,36,37)

InChIKey

NPJCURIANJMFEO-UHFFFAOYSA-N

Compound name

2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

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]+	636.34388	240.0
[M+Na]+	658.32582	239.6
[M-H]-	634.32932	245.7
[M+NH4]+	653.37042	233.8
[M+K]+	674.29976	231.8
[M+H-H2O]+	618.33386	227.3
[M+HCOO]-	680.33480	240.2
[M+CH3COO]-	694.35045	240.3
[M+Na-2H]-	656.31127	238.5
[M]+	635.33605	233.9
[M]-	635.33715	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.34388

240.0

[M+Na]+

658.32582

239.6

[M-H]-

634.32932

245.7

[M+NH4]+

653.37042

233.8

[M+K]+

674.29976

231.8

[M+H-H2O]+

618.33386

227.3

[M+HCOO]-

680.33480

240.2

[M+CH3COO]-

694.35045

240.3

[M+Na-2H]-

656.31127

238.5

[M]+

635.33605

233.9

[M]-

635.33715

233.9

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

Conteltinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe