PubChemLite - Chembl219240 (C24H26N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H26N4O5/c1-24(16-27-15-22(28(29)30)25-23(27)33-24)17-31-19-9-7-18(8-10-19)26-13-11-21(12-14-26)32-20-5-3-2-4-6-20/h2-10,15,21H,11-14,16-17H2,1H3/t24-/m1/s1

InChIKey

ILTPSMAXNJSNTE-XMMPIXPASA-N

Compound name

(2R)-2-methyl-6-nitro-2-[[4-(4-phenoxypiperidin-1-yl)phenoxy]methyl]-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]+	451.19758	204.2
[M+Na]+	473.17952	206.9
[M-H]-	449.18302	214.2
[M+NH4]+	468.22412	211.6
[M+K]+	489.15346	199.8
[M+H-H2O]+	433.18756	196.6
[M+HCOO]-	495.18850	219.4
[M+CH3COO]-	509.20415	223.1
[M+Na-2H]-	471.16497	206.2
[M]+	450.18975	202.2
[M]-	450.19085	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.19758

204.2

[M+Na]+

473.17952

206.9

[M-H]-

449.18302

214.2

[M+NH4]+

468.22412

211.6

[M+K]+

489.15346

199.8

[M+H-H2O]+

433.18756

196.6

[M+HCOO]-

495.18850

219.4

[M+CH3COO]-

509.20415

223.1

[M+Na-2H]-

471.16497

206.2

[M]+

450.18975

202.2

[M]-

450.19085

202.2

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

Chembl219240

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe