PubChemLite - Chembl219640 (C24H25ClN4O5)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)OC5=CC=C(C=C5)Cl

InChI

InChI=1S/C24H25ClN4O5/c1-24(15-28-14-22(29(30)31)26-23(28)34-24)16-32-19-8-4-18(5-9-19)27-12-10-21(11-13-27)33-20-6-2-17(25)3-7-20/h2-9,14,21H,10-13,15-16H2,1H3/t24-/m1/s1

InChIKey

AKNCGQAEIOXCDV-XMMPIXPASA-N

Compound name

(2R)-2-[[4-[4-(4-chlorophenoxy)piperidin-1-yl]phenoxy]methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

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]+	485.15862	213.6
[M+Na]+	507.14056	217.5
[M-H]-	483.14406	223.4
[M+NH4]+	502.18516	220.7
[M+K]+	523.11450	209.5
[M+H-H2O]+	467.14860	206.3
[M+HCOO]-	529.14954	224.0
[M+CH3COO]-	543.16519	227.6
[M+Na-2H]-	505.12601	214.1
[M]+	484.15079	214.3
[M]-	484.15189	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.15862

213.6

[M+Na]+

507.14056

217.5

[M-H]-

483.14406

223.4

[M+NH4]+

502.18516

220.7

[M+K]+

523.11450

209.5

[M+H-H2O]+

467.14860

206.3

[M+HCOO]-

529.14954

224.0

[M+CH3COO]-

543.16519

227.6

[M+Na-2H]-

505.12601

214.1

[M]+

484.15079

214.3

[M]-

484.15189

214.3

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

Chembl219640

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe