PubChemLite - Chembl375145 (C24H25FN4O5)

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)F

InChI

InChI=1S/C24H25FN4O5/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

FZKLBOMOYOVLTA-XMMPIXPASA-N

Compound name

(2R)-2-[[4-[4-(4-fluorophenoxy)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]+	469.18818	207.7
[M+Na]+	491.17012	211.3
[M-H]-	467.17362	216.7
[M+NH4]+	486.21472	214.6
[M+K]+	507.14406	203.7
[M+H-H2O]+	451.17816	199.5
[M+HCOO]-	513.17910	221.8
[M+CH3COO]-	527.19475	226.8
[M+Na-2H]-	489.15557	208.5
[M]+	468.18035	205.3
[M]-	468.18145	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.18818

207.7

[M+Na]+

491.17012

211.3

[M-H]-

467.17362

216.7

[M+NH4]+

486.21472

214.6

[M+K]+

507.14406

203.7

[M+H-H2O]+

451.17816

199.5

[M+HCOO]-

513.17910

221.8

[M+CH3COO]-

527.19475

226.8

[M+Na-2H]-

489.15557

208.5

[M]+

468.18035

205.3

[M]-

468.18145

205.3

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

Chembl375145

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe