PubChemLite - 57228-01-0 (C29H41ClN4O3)

Structural Information

Molecular Formula

SMILES

CCCN(CCC)C(=O)C(CC1=CC=C(C=C1)OCCN2CCN(CC2)C)NC(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C29H41ClN4O3/c1-4-14-34(15-5-2)29(36)27(31-28(35)24-8-10-25(30)11-9-24)22-23-6-12-26(13-7-23)37-21-20-33-18-16-32(3)17-19-33/h6-13,27H,4-5,14-22H2,1-3H3,(H,31,35)

InChIKey

NQVNDKPPCJCCKA-UHFFFAOYSA-N

Compound name

4-chloro-N-[1-(dipropylamino)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1-oxopropan-2-yl]benzamide

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]+	529.29402	231.6
[M+Na]+	551.27596	230.9
[M-H]-	527.27946	237.1
[M+NH4]+	546.32056	234.3
[M+K]+	567.24990	225.8
[M+H-H2O]+	511.28400	219.0
[M+HCOO]-	573.28494	241.1
[M+CH3COO]-	587.30059	254.4
[M+Na-2H]-	549.26141	226.4
[M]+	528.28619	234.2
[M]-	528.28729	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.29402

231.6

[M+Na]+

551.27596

230.9

[M-H]-

527.27946

237.1

[M+NH4]+

546.32056

234.3

[M+K]+

567.24990

225.8

[M+H-H2O]+

511.28400

219.0

[M+HCOO]-

573.28494

241.1

[M+CH3COO]-

587.30059

254.4

[M+Na-2H]-

549.26141

226.4

[M]+

528.28619

234.2

[M]-

528.28729

234.2

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

57228-01-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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