PubChemLite - 73521-06-9 (C28H34ClN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCCCN4CCN(CC4)CCO

InChI

InChI=1S/C28H34ClN3O5/c1-20-24(19-27(34)37-17-3-10-30-11-13-31(14-12-30)15-16-33)25-18-23(36-2)8-9-26(25)32(20)28(35)21-4-6-22(29)7-5-21/h4-9,18,33H,3,10-17,19H2,1-2H3

InChIKey

QJCCPGSTZVRQDW-UHFFFAOYSA-N

Compound name

3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

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]+	528.22598	228.1
[M+Na]+	550.20792	233.3
[M-H]-	526.21142	232.8
[M+NH4]+	545.25252	232.3
[M+K]+	566.18186	226.8
[M+H-H2O]+	510.21596	216.6
[M+HCOO]-	572.21690	235.4
[M+CH3COO]-	586.23255	243.1
[M+Na-2H]-	548.19337	222.5
[M]+	527.21815	234.3
[M]-	527.21925	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.22598

228.1

[M+Na]+

550.20792

233.3

[M-H]-

526.21142

232.8

[M+NH4]+

545.25252

232.3

[M+K]+

566.18186

226.8

[M+H-H2O]+

510.21596

216.6

[M+HCOO]-

572.21690

235.4

[M+CH3COO]-

586.23255

243.1

[M+Na-2H]-

548.19337

222.5

[M]+

527.21815

234.3

[M]-

527.21925

234.3

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

73521-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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