PubChemLite - Schembl2099075 (C28H33ClN6O4)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)N4CCC(CC4)N5CCN(CC5)C6=CC=C(C=C6)Cl

InChI

InChI=1S/C28H33ClN6O4/c1-28(19-34-18-26(35(36)37)30-27(34)39-28)20-38-25-8-6-23(7-9-25)31-12-10-24(11-13-31)33-16-14-32(15-17-33)22-4-2-21(29)3-5-22/h2-9,18,24H,10-17,19-20H2,1H3/t28-/m1/s1

InChIKey

YNQTVHUIRBCOLR-MUUNZHRXSA-N

Compound name

(2R)-2-[[4-[4-[4-(4-chlorophenyl)piperazin-1-yl]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]+	553.23244	230.3
[M+Na]+	575.21438	231.1
[M-H]-	551.21788	239.3
[M+NH4]+	570.25898	231.0
[M+K]+	591.18832	221.8
[M+H-H2O]+	535.22242	219.1
[M+HCOO]-	597.22336	233.1
[M+CH3COO]-	611.23901	240.8
[M+Na-2H]-	573.19983	226.7
[M]+	552.22461	225.1
[M]-	552.22571	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.23244

230.3

[M+Na]+

575.21438

231.1

[M-H]-

551.21788

239.3

[M+NH4]+

570.25898

231.0

[M+K]+

591.18832

221.8

[M+H-H2O]+

535.22242

219.1

[M+HCOO]-

597.22336

233.1

[M+CH3COO]-

611.23901

240.8

[M+Na-2H]-

573.19983

226.7

[M]+

552.22461

225.1

[M]-

552.22571

225.1

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

Schembl2099075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe