PubChemLite - Olhompiikyjccl-uhfffaoysa-n (C20H26Cl2N4O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCN2CC(=C(C2=O)O)C(=O)N(C)CC3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C20H26Cl2N4O3/c1-23-5-7-25(8-6-23)9-10-26-13-15(18(27)20(26)29)19(28)24(2)12-14-3-4-16(21)17(22)11-14/h3-4,11,27H,5-10,12-13H2,1-2H3

InChIKey

OLHOMPIIKYJCCL-UHFFFAOYSA-N

Compound name

N-[(3,4-dichlorophenyl)methyl]-4-hydroxy-N-methyl-1-[2-(4-methylpiperazin-1-yl)ethyl]-5-oxo-2H-pyrrole-3-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]+	441.14546	203.6
[M+Na]+	463.12740	209.7
[M-H]-	439.13090	208.3
[M+NH4]+	458.17200	211.7
[M+K]+	479.10134	203.6
[M+H-H2O]+	423.13544	193.7
[M+HCOO]-	485.13638	208.5
[M+CH3COO]-	499.15203	230.4
[M+Na-2H]-	461.11285	197.3
[M]+	440.13763	205.3
[M]-	440.13873	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.14546

203.6

[M+Na]+

463.12740

209.7

[M-H]-

439.13090

208.3

[M+NH4]+

458.17200

211.7

[M+K]+

479.10134

203.6

[M+H-H2O]+

423.13544

193.7

[M+HCOO]-

485.13638

208.5

[M+CH3COO]-

499.15203

230.4

[M+Na-2H]-

461.11285

197.3

[M]+

440.13763

205.3

[M]-

440.13873

205.3

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

Olhompiikyjccl-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe