PubChemLite - Schembl2093597 (C30H30ClN5O4)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CN2C=C(N=C2O1)[N+](=O)[O-])COC3=CC=C(C=C3)C4=CC=C(C=C4)N5CCN(CC5)CC6=CC=C(C=C6)Cl

InChI

InChI=1S/C30H30ClN5O4/c1-30(20-35-19-28(36(37)38)32-29(35)40-30)21-39-27-12-6-24(7-13-27)23-4-10-26(11-5-23)34-16-14-33(15-17-34)18-22-2-8-25(31)9-3-22/h2-13,19H,14-18,20-21H2,1H3/t30-/m1/s1

InChIKey

XKZHOCFKNKKZKC-SSEXGKCCSA-N

Compound name

(2R)-2-[[4-[4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenyl]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]+	560.20588	233.9
[M+Na]+	582.18782	236.7
[M-H]-	558.19132	244.9
[M+NH4]+	577.23242	235.8
[M+K]+	598.16176	226.7
[M+H-H2O]+	542.19586	223.2
[M+HCOO]-	604.19680	241.4
[M+CH3COO]-	618.21245	242.6
[M+Na-2H]-	580.17327	231.9
[M]+	559.19805	232.9
[M]-	559.19915	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.20588

233.9

[M+Na]+

582.18782

236.7

[M-H]-

558.19132

244.9

[M+NH4]+

577.23242

235.8

[M+K]+

598.16176

226.7

[M+H-H2O]+

542.19586

223.2

[M+HCOO]-

604.19680

241.4

[M+CH3COO]-

618.21245

242.6

[M+Na-2H]-

580.17327

231.9

[M]+

559.19805

232.9

[M]-

559.19915

232.9

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

Schembl2093597

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe