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-dimethyl-4-pyridinyl)-1-[(3S)-oxolan-3-yl]-5H-pyrazolo[4,5-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	195.3
[M+Na]+	413.15842	206.7
[M-H]-	389.16192	202.9
[M+NH4]+	408.20302	205.2
[M+K]+	429.13236	200.5
[M+H-H2O]+	373.16646	185.3
[M+HCOO]-	435.16740	210.4
[M+CH3COO]-	449.18305	205.2
[M+Na-2H]-	411.14387	194.2
[M]+	390.16865	199.2
[M]-	390.16975	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.17648

195.3

[M+Na]+

413.15842

206.7

[M-H]-

389.16192

202.9

[M+NH4]+

408.20302

205.2

[M+K]+

429.13236

200.5

[M+H-H2O]+

373.16646

185.3

[M+HCOO]-

435.16740

210.4

[M+CH3COO]-

449.18305

205.2

[M+Na-2H]-

411.14387

194.2

[M]+

390.16865

199.2

[M]-

390.16975

199.2

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