PubChemLite - Schembl2096517 (C25H27ClN4O4)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)CC5=CC=C(C=C5)Cl

InChI

InChI=1S/C25H27ClN4O4/c1-25(16-29-15-23(30(31)32)27-24(29)34-25)17-33-22-8-6-21(7-9-22)28-12-10-19(11-13-28)14-18-2-4-20(26)5-3-18/h2-9,15,19H,10-14,16-17H2,1H3/t25-/m1/s1

InChIKey

QALTTWKIXWBMDT-RUZDIDTESA-N

Compound name

(2R)-2-[[4-[4-[(4-chlorophenyl)methyl]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]+	483.17938	216.3
[M+Na]+	505.16132	220.1
[M-H]-	481.16482	225.8
[M+NH4]+	500.20592	223.5
[M+K]+	521.13526	211.0
[M+H-H2O]+	465.16936	208.7
[M+HCOO]-	527.17030	226.2
[M+CH3COO]-	541.18595	228.4
[M+Na-2H]-	503.14677	215.8
[M]+	482.17155	215.9
[M]-	482.17265	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.17938

216.3

[M+Na]+

505.16132

220.1

[M-H]-

481.16482

225.8

[M+NH4]+

500.20592

223.5

[M+K]+

521.13526

211.0

[M+H-H2O]+

465.16936

208.7

[M+HCOO]-

527.17030

226.2

[M+CH3COO]-

541.18595

228.4

[M+Na-2H]-

503.14677

215.8

[M]+

482.17155

215.9

[M]-

482.17265

215.9

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

Schembl2096517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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