PubChemLite - Wsd0628 (C23H23F2N5O2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@H](C(C1)(F)F)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CN=C(C=C5)OC

InChI

InChI=1S/C23H23F2N5O2/c1-28-9-8-19(23(24,25)13-28)30-21-16-10-14(15-5-7-20(32-3)27-11-15)4-6-17(16)26-12-18(21)29(2)22(30)31/h4-7,10-12,19H,8-9,13H2,1-3H3/t19-/m1/s1

InChIKey

BUEJZHFNXQJGJW-LJQANCHMSA-N

Compound name

1-[(4R)-3,3-difluoro-1-methylpiperidin-4-yl]-8-(6-methoxypyridin-3-yl)-3-methylimidazo[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]+	440.18926	210.6
[M+Na]+	462.17120	223.1
[M-H]-	438.17470	214.1
[M+NH4]+	457.21580	219.0
[M+K]+	478.14514	214.2
[M+H-H2O]+	422.17924	195.4
[M+HCOO]-	484.18018	221.4
[M+CH3COO]-	498.19583	218.2
[M+Na-2H]-	460.15665	209.9
[M]+	439.18143	211.2
[M]-	439.18253	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.18926

210.6

[M+Na]+

462.17120

223.1

[M-H]-

438.17470

214.1

[M+NH4]+

457.21580

219.0

[M+K]+

478.14514

214.2

[M+H-H2O]+

422.17924

195.4

[M+HCOO]-

484.18018

221.4

[M+CH3COO]-

498.19583

218.2

[M+Na-2H]-

460.15665

209.9

[M]+

439.18143

211.2

[M]-

439.18253

211.2

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

Wsd0628

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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