PubChemLite - Tepotinib (C29H28N6O2)

Structural Information

Molecular Formula

SMILES

CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CN4C(=O)C=CC(=N4)C5=CC=CC(=C5)C#N

InChI

InChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3

InChIKey

AHYMHWXQRWRBKT-UHFFFAOYSA-N

Compound name

3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile

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]+	493.23468	219.9
[M+Na]+	515.21662	226.7
[M-H]-	491.22012	222.8
[M+NH4]+	510.26122	217.1
[M+K]+	531.19056	214.9
[M+H-H2O]+	475.22466	196.3
[M+HCOO]-	537.22560	227.3
[M+CH3COO]-	551.24125	222.3
[M+Na-2H]-	513.20207	218.6
[M]+	492.22685	211.2
[M]-	492.22795	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.23468

219.9

[M+Na]+

515.21662

226.7

[M-H]-

491.22012

222.8

[M+NH4]+

510.26122

217.1

[M+K]+

531.19056

214.9

[M+H-H2O]+

475.22466

196.3

[M+HCOO]-

537.22560

227.3

[M+CH3COO]-

551.24125

222.3

[M+Na-2H]-

513.20207

218.6

[M]+

492.22685

211.2

[M]-

492.22795

211.2

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

Tepotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe