PubChemLite - Vabametkib (C29H34N12O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CC=C(C=C2)C3=CN=C(N=C3)N4CCO[C@@H](C4)CN5C6=NC(=CN=C6N=N5)C7=CN(N=C7)C

InChI

InChI=1S/C29H34N12O/c1-37-7-9-39(10-8-37)17-21-3-5-22(6-4-21)23-13-31-29(32-14-23)40-11-12-42-25(19-40)20-41-28-27(35-36-41)30-16-26(34-28)24-15-33-38(2)18-24/h3-6,13-16,18,25H,7-12,17,19-20H2,1-2H3/t25-/m0/s1

InChIKey

PQJGYYZYYMVBDF-VWLOTQADSA-N

Compound name

(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine

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]+	567.30513	236.4
[M+Na]+	589.28707	242.9
[M-H]-	565.29057	241.4
[M+NH4]+	584.33167	226.6
[M+K]+	605.26101	231.2
[M+H-H2O]+	549.29511	218.4
[M+HCOO]-	611.29605	236.6
[M+CH3COO]-	625.31170	237.3
[M+Na-2H]-	587.27252	228.9
[M]+	566.29730	232.7
[M]-	566.29840	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.30513

236.4

[M+Na]+

589.28707

242.9

[M-H]-

565.29057

241.4

[M+NH4]+

584.33167

226.6

[M+K]+

605.26101

231.2

[M+H-H2O]+

549.29511

218.4

[M+HCOO]-

611.29605

236.6

[M+CH3COO]-

625.31170

237.3

[M+Na-2H]-

587.27252

228.9

[M]+

566.29730

232.7

[M]-

566.29840

232.7

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

Vabametkib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe