PubChemLite - Piperazine derivative 1 (C24H27Cl2N5O3)

Structural Information

Molecular Formula

SMILES

C1CN([C@@H](CN1CCN2C=C(N=C2)C(=O)N)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)OCCO)Cl

InChI

InChI=1S/C24H27Cl2N5O3/c25-18-3-1-17(2-4-18)23-15-29(7-8-30-14-21(24(27)33)28-16-30)9-10-31(23)22-6-5-19(13-20(22)26)34-12-11-32/h1-6,13-14,16,23,32H,7-12,15H2,(H2,27,33)/t23-/m0/s1

InChIKey

LYKRPBPENHGRNR-QHCPKHFHSA-N

Compound name

1-[2-[(3R)-4-[2-chloro-4-(2-hydroxyethoxy)phenyl]-3-(4-chlorophenyl)piperazin-1-yl]ethyl]imidazole-4-carboxamide

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]+	504.15638	217.0
[M+Na]+	526.13832	222.7
[M-H]-	502.14182	221.6
[M+NH4]+	521.18292	219.7
[M+K]+	542.11226	214.5
[M+H-H2O]+	486.14636	204.3
[M+HCOO]-	548.14730	220.4
[M+CH3COO]-	562.16295	222.1
[M+Na-2H]-	524.12377	211.9
[M]+	503.14855	218.1
[M]-	503.14965	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.15638

217.0

[M+Na]+

526.13832

222.7

[M-H]-

502.14182

221.6

[M+NH4]+

521.18292

219.7

[M+K]+

542.11226

214.5

[M+H-H2O]+

486.14636

204.3

[M+HCOO]-

548.14730

220.4

[M+CH3COO]-

562.16295

222.1

[M+Na-2H]-

524.12377

211.9

[M]+

503.14855

218.1

[M]-

503.14965

218.1

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

Piperazine derivative 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe