PubChemLite - Tovinontrine (C21H26N6O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@H]1C2=CN3C(=CN=C3C4CCOCC4)C(=O)N2)CC5=NC=CC=N5

InChI

InChI=1S/C21H26N6O2/c1-14-10-26(13-19-22-5-2-6-23-19)11-16(14)17-12-27-18(21(28)25-17)9-24-20(27)15-3-7-29-8-4-15/h2,5-6,9,12,14-16H,3-4,7-8,10-11,13H2,1H3,(H,25,28)/t14-,16-/m1/s1

InChIKey

GWGNPYYVGANHRJ-GDBMZVCRSA-N

Compound name

6-[(3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-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]+	395.21901	194.8
[M+Na]+	417.20095	208.9
[M+NH4]+	412.24555	200.1
[M+K]+	433.17489	206.3
[M-H]-	393.20445	199.9
[M+Na-2H]-	415.18640	200.7
[M]+	394.21118	198.1
[M]-	394.21228	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.21901

194.8

[M+Na]+

417.20095

208.9

[M+NH4]+

412.24555

200.1

[M+K]+

433.17489

206.3

[M-H]-

393.20445

199.9

[M+Na-2H]-

415.18640

200.7

[M]+

394.21118

198.1

[M]-

394.21228

198.1

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

Tovinontrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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