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	196.0
[M+Na]+	417.20095	203.2
[M-H]-	393.20445	201.4
[M+NH4]+	412.24555	200.8
[M+K]+	433.17489	196.4
[M+H-H2O]+	377.20899	183.1
[M+HCOO]-	439.20993	205.8
[M+CH3COO]-	453.22558	202.9
[M+Na-2H]-	415.18640	192.5
[M]+	394.21118	192.7
[M]-	394.21228	192.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.21901

196.0

[M+Na]+

417.20095

203.2

[M-H]-

393.20445

201.4

[M+NH4]+

412.24555

200.8

[M+K]+

433.17489

196.4

[M+H-H2O]+

377.20899

183.1

[M+HCOO]-

439.20993

205.8

[M+CH3COO]-

453.22558

202.9

[M+Na-2H]-

415.18640

192.5

[M]+

394.21118

192.7

[M]-

394.21228

192.7

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

Patent stripe