PubChemLite - Risvodetinib (C33H34N8O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CC(=CN=C5)C6=C(C=NO6)C

InChI

InChI=1S/C33H34N8O2/c1-22-4-9-28(37-32(42)25-7-5-24(6-8-25)21-41-14-12-40(3)13-15-41)17-30(22)39-33-35-11-10-29(38-33)26-16-27(20-34-19-26)31-23(2)18-36-43-31/h4-11,16-20H,12-15,21H2,1-3H3,(H,37,42)(H,35,38,39)

InChIKey

ADGOPPKEIZXKAZ-UHFFFAOYSA-N

Compound name

N-[4-methyl-3-[[4-[5-(4-methyl-1,2-oxazol-5-yl)pyridin-3-yl]pyrimidin-2-yl]amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

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]+	575.28774	240.9
[M+Na]+	597.26968	244.6
[M-H]-	573.27318	251.9
[M+NH4]+	592.31428	234.5
[M+K]+	613.24362	235.7
[M+H-H2O]+	557.27772	223.6
[M+HCOO]-	619.27866	251.5
[M+CH3COO]-	633.29431	243.9
[M+Na-2H]-	595.25513	238.2
[M]+	574.27991	238.1
[M]-	574.28101	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.28774

240.9

[M+Na]+

597.26968

244.6

[M-H]-

573.27318

251.9

[M+NH4]+

592.31428

234.5

[M+K]+

613.24362

235.7

[M+H-H2O]+

557.27772

223.6

[M+HCOO]-

619.27866

251.5

[M+CH3COO]-

633.29431

243.9

[M+Na-2H]-

595.25513

238.2

[M]+

574.27991

238.1

[M]-

574.28101

238.1

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

Risvodetinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe