PubChemLite - Schembl2089017 (C30H29Cl2N5O4)

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)Cl

InChI

InChI=1S/C30H29Cl2N5O4/c1-30(19-36-18-28(37(38)39)33-29(36)41-30)20-40-25-9-5-23(6-10-25)22-3-7-24(8-4-22)35-14-12-34(13-15-35)17-21-2-11-26(31)27(32)16-21/h2-11,16,18H,12-15,17,19-20H2,1H3/t30-/m1/s1

InChIKey

XDENHPGIMRDHTK-SSEXGKCCSA-N

Compound name

(2R)-2-[[4-[4-[4-[(3,4-dichlorophenyl)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]+	594.16695	241.5
[M+Na]+	616.14889	245.1
[M-H]-	592.15239	251.7
[M+NH4]+	611.19349	242.9
[M+K]+	632.12283	235.0
[M+H-H2O]+	576.15693	230.9
[M+HCOO]-	638.15787	243.9
[M+CH3COO]-	652.17352	246.9
[M+Na-2H]-	614.13434	237.9
[M]+	593.15912	242.5
[M]-	593.16022	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.16695

241.5

[M+Na]+

616.14889

245.1

[M-H]-

592.15239

251.7

[M+NH4]+

611.19349

242.9

[M+K]+

632.12283

235.0

[M+H-H2O]+

576.15693

230.9

[M+HCOO]-

638.15787

243.9

[M+CH3COO]-

652.17352

246.9

[M+Na-2H]-

614.13434

237.9

[M]+

593.15912

242.5

[M]-

593.16022

242.5

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

Schembl2089017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe