PubChemLite - Brn 0866989 (C24H32Cl2N6O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCNC(=O)NC2=CC(=CC=C2)Cl)CCCNC(=O)NC3=CC(=CC=C3)Cl

InChI

InChI=1S/C24H32Cl2N6O2/c25-19-5-1-7-21(17-19)29-23(33)27-9-3-11-31-13-15-32(16-14-31)12-4-10-28-24(34)30-22-8-2-6-20(26)18-22/h1-2,5-8,17-18H,3-4,9-16H2,(H2,27,29,33)(H2,28,30,34)

InChIKey

FPIYTWDGZYLDDY-UHFFFAOYSA-N

Compound name

1-(3-chlorophenyl)-3-[3-[4-[3-[(3-chlorophenyl)carbamoylamino]propyl]piperazin-1-yl]propyl]urea

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]+	507.20366	218.9
[M+Na]+	529.18560	219.7
[M-H]-	505.18910	223.1
[M+NH4]+	524.23020	222.4
[M+K]+	545.15954	212.5
[M+H-H2O]+	489.19364	207.6
[M+HCOO]-	551.19458	227.8
[M+CH3COO]-	565.21023	246.8
[M+Na-2H]-	527.17105	218.7
[M]+	506.19583	218.1
[M]-	506.19693	218.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.20366

218.9

[M+Na]+

529.18560

219.7

[M-H]-

505.18910

223.1

[M+NH4]+

524.23020

222.4

[M+K]+

545.15954

212.5

[M+H-H2O]+

489.19364

207.6

[M+HCOO]-

551.19458

227.8

[M+CH3COO]-

565.21023

246.8

[M+Na-2H]-

527.17105

218.7

[M]+

506.19583

218.1

[M]-

506.19693

218.1

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

Brn 0866989

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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