PubChemLite - 7-(3,5-dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1r)-1-(2-pyridinyl)ethyl]-2h-imidazo[4,5-c]quinolin-2-one (C23H21N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)[C@H](C)C5=CC=CC=N5)OC

InChI

InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1

InChIKey

VUVUVNZRUGEAHB-CYBMUJFWSA-N

Compound name

7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]-3H-imidazo[4,5-c]quinolin-2-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]+	416.17171	202.2
[M+Na]+	438.15365	215.5
[M-H]-	414.15715	209.8
[M+NH4]+	433.19825	209.8
[M+K]+	454.12759	208.9
[M+H-H2O]+	398.16169	191.7
[M+HCOO]-	460.16263	218.6
[M+CH3COO]-	474.17828	212.2
[M+Na-2H]-	436.13910	202.2
[M]+	415.16388	210.3
[M]-	415.16498	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.17171

202.2

[M+Na]+

438.15365

215.5

[M-H]-

414.15715

209.8

[M+NH4]+

433.19825

209.8

[M+K]+

454.12759

208.9

[M+H-H2O]+

398.16169

191.7

[M+HCOO]-

460.16263

218.6

[M+CH3COO]-

474.17828

212.2

[M+Na-2H]-

436.13910

202.2

[M]+

415.16388

210.3

[M]-

415.16498

210.3

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

7-(3,5-dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1r)-1-(2-pyridinyl)ethyl]-2h-imidazo[4,5-c]quinolin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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