PubChemLite - 143760-30-9 (C32H39F2N3O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N(CC(CN1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)O)C4=CC=CC=C4

InChI

InChI=1S/C32H39F2N3O3/c1-2-40-32(39)37(29-7-4-3-5-8-29)24-30(38)23-36-21-19-35(20-22-36)18-6-9-31(25-10-14-27(33)15-11-25)26-12-16-28(34)17-13-26/h3-5,7-8,10-17,30-31,38H,2,6,9,18-24H2,1H3

InChIKey

QNNWDGVFRDPXMT-UHFFFAOYSA-N

Compound name

ethyl N-[3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-2-hydroxypropyl]-N-phenylcarbamate

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]+	552.30324	236.7
[M+Na]+	574.28518	235.0
[M-H]-	550.28868	240.9
[M+NH4]+	569.32978	236.1
[M+K]+	590.25912	229.0
[M+H-H2O]+	534.29322	220.5
[M+HCOO]-	596.29416	245.6
[M+CH3COO]-	610.30981	254.0
[M+Na-2H]-	572.27063	230.3
[M]+	551.29541	232.2
[M]-	551.29651	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.30324

236.7

[M+Na]+

574.28518

235.0

[M-H]-

550.28868

240.9

[M+NH4]+

569.32978

236.1

[M+K]+

590.25912

229.0

[M+H-H2O]+

534.29322

220.5

[M+HCOO]-

596.29416

245.6

[M+CH3COO]-

610.30981

254.0

[M+Na-2H]-

572.27063

230.3

[M]+

551.29541

232.2

[M]-

551.29651

232.2

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

143760-30-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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