PubChemLite - Irsenontrine (C22H22N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C(=C1C2=CC3=C(C=C2)C4=C(C=NN4[C@H]5CCOC5)C(=O)N3)C)OC

InChI

InChI=1S/C22H22N4O3/c1-12-9-23-22(28-3)13(2)19(12)14-4-5-16-18(8-14)25-21(27)17-10-24-26(20(16)17)15-6-7-29-11-15/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,25,27)/t15-/m0/s1

InChIKey

CKJDCNZBABIEBZ-HNNXBMFYSA-N

Compound name

7-(2-methoxy-3,5-dimethylpyridin-4-yl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,3-c]quinolin-4-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]+	391.17648	194.5
[M+Na]+	413.15842	210.8
[M+NH4]+	408.20302	201.1
[M+K]+	429.13236	207.4
[M-H]-	389.16192	199.9
[M+Na-2H]-	411.14387	199.9
[M]+	390.16865	198.5
[M]-	390.16975	198.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17648

194.5

[M+Na]+

413.15842

210.8

[M+NH4]+

408.20302

201.1

[M+K]+

429.13236

207.4

[M-H]-

389.16192

199.9

[M+Na-2H]-

411.14387

199.9

[M]+

390.16865

198.5

[M]-

390.16975

198.5

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

Irsenontrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe