PubChemLite - Schembl2092364 (C24H25Cl2N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)NC5=CC(=CC(=C5)Cl)Cl

InChI

InChI=1S/C24H25Cl2N5O4/c1-24(14-30-13-22(31(32)33)28-23(30)35-24)15-34-21-4-2-20(3-5-21)29-8-6-18(7-9-29)27-19-11-16(25)10-17(26)12-19/h2-5,10-13,18,27H,6-9,14-15H2,1H3/t24-/m1/s1

InChIKey

SEFMAEBHMRYUNG-XMMPIXPASA-N

Compound name

N-(3,5-dichlorophenyl)-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine

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]+	518.13564	221.2
[M+Na]+	540.11758	225.1
[M-H]-	516.12108	230.0
[M+NH4]+	535.16218	227.3
[M+K]+	556.09152	216.0
[M+H-H2O]+	500.12562	214.0
[M+HCOO]-	562.12656	227.2
[M+CH3COO]-	576.14221	235.1
[M+Na-2H]-	538.10303	220.8
[M]+	517.12781	221.8
[M]-	517.12891	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.13564

221.2

[M+Na]+

540.11758

225.1

[M-H]-

516.12108

230.0

[M+NH4]+

535.16218

227.3

[M+K]+

556.09152

216.0

[M+H-H2O]+

500.12562

214.0

[M+HCOO]-

562.12656

227.2

[M+CH3COO]-

576.14221

235.1

[M+Na-2H]-

538.10303

220.8

[M]+

517.12781

221.8

[M]-

517.12891

221.8

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

Schembl2092364

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe