PubChemLite - 87049-25-0 (C34H42Cl2N4O5)

Structural Information

Molecular Formula

SMILES

CC(=O)C1=C(C=CC(=C1)OCC(CN2CCN(CC2)C3=CC(=CC=C3)Cl)O)OCC(CN4CCN(CC4)C5=CC(=CC=C5)Cl)O

InChI

InChI=1S/C34H42Cl2N4O5/c1-25(41)33-20-32(44-23-30(42)21-37-10-14-39(15-11-37)28-6-2-4-26(35)18-28)8-9-34(33)45-24-31(43)22-38-12-16-40(17-13-38)29-7-3-5-27(36)19-29/h2-9,18-20,30-31,42-43H,10-17,21-24H2,1H3

InChIKey

IWGXQNGALJVWIC-UHFFFAOYSA-N

Compound name

1-[2,5-bis[3-[4-(3-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone

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]+	657.26051	246.3
[M+Na]+	679.24245	244.8
[M-H]-	655.24595	250.2
[M+NH4]+	674.28705	239.3
[M+K]+	695.21639	238.1
[M+H-H2O]+	639.25049	230.8
[M+HCOO]-	701.25143	239.1
[M+CH3COO]-	715.26708	262.4
[M+Na-2H]-	677.22790	238.0
[M]+	656.25268	244.8
[M]-	656.25378	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

657.26051

246.3

[M+Na]+

679.24245

244.8

[M-H]-

655.24595

250.2

[M+NH4]+

674.28705

239.3

[M+K]+

695.21639

238.1

[M+H-H2O]+

639.25049

230.8

[M+HCOO]-

701.25143

239.1

[M+CH3COO]-

715.26708

262.4

[M+Na-2H]-

677.22790

238.0

[M]+

656.25268

244.8

[M]-

656.25378

244.8

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

87049-25-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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