PubChemLite - Mivavotinib (C17H21FN6O)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)C2=NC(=C(C3=C2C(=O)NC3)F)N[C@@H]4CCCC[C@@H]4N

InChI

InChI=1S/C17H21FN6O/c1-24-8-9(6-21-24)15-13-10(7-20-17(13)25)14(18)16(23-15)22-12-5-3-2-4-11(12)19/h6,8,11-12H,2-5,7,19H2,1H3,(H,20,25)(H,22,23)/t11-,12+/m0/s1

InChIKey

MJHOMTRKVMKCNE-NWDGAFQWSA-N

Compound name

6-[[(1R,2S)-2-aminocyclohexyl]amino]-7-fluoro-4-(1-methylpyrazol-4-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

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]+	345.18338	180.6
[M+Na]+	367.16532	187.8
[M-H]-	343.16882	183.9
[M+NH4]+	362.20992	191.8
[M+K]+	383.13926	180.9
[M+H-H2O]+	327.17336	169.8
[M+HCOO]-	389.17430	195.0
[M+CH3COO]-	403.18995	188.9
[M+Na-2H]-	365.15077	177.8
[M]+	344.17555	173.5
[M]-	344.17665	173.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.18338

180.6

[M+Na]+

367.16532

187.8

[M-H]-

343.16882

183.9

[M+NH4]+

362.20992

191.8

[M+K]+

383.13926

180.9

[M+H-H2O]+

327.17336

169.8

[M+HCOO]-

389.17430

195.0

[M+CH3COO]-

403.18995

188.9

[M+Na-2H]-

365.15077

177.8

[M]+

344.17555

173.5

[M]-

344.17665

173.5

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

Mivavotinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe