PubChemLite - Cr 705 (C28H39ClN4O3)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)C(CC1=CC=C(C=C1)OCCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C28H39ClN4O3/c1-3-4-14-30-28(35)26(31-27(34)23-8-10-24(29)11-9-23)21-22-6-12-25(13-7-22)36-20-5-15-33-18-16-32(2)17-19-33/h6-13,26H,3-5,14-21H2,1-2H3,(H,30,35)(H,31,34)

InChIKey

XOXCNBFVXCRYGV-UHFFFAOYSA-N

Compound name

N-[1-(butylamino)-3-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-1-oxopropan-2-yl]-4-chlorobenzamide

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]+	515.27834	227.2
[M+Na]+	537.26028	226.8
[M-H]-	513.26378	231.5
[M+NH4]+	532.30488	229.9
[M+K]+	553.23422	220.6
[M+H-H2O]+	497.26832	215.0
[M+HCOO]-	559.26926	236.6
[M+CH3COO]-	573.28491	248.6
[M+Na-2H]-	535.24573	223.2
[M]+	514.27051	228.2
[M]-	514.27161	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

515.27834

227.2

[M+Na]+

537.26028

226.8

[M-H]-

513.26378

231.5

[M+NH4]+

532.30488

229.9

[M+K]+

553.23422

220.6

[M+H-H2O]+

497.26832

215.0

[M+HCOO]-

559.26926

236.6

[M+CH3COO]-

573.28491

248.6

[M+Na-2H]-

535.24573

223.2

[M]+

514.27051

228.2

[M]-

514.27161

228.2

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

Cr 705

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe