PubChemLite - {(2s)-2-{bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl}-1-pyrrolidinyl}[4-(1-pyrrolidinyl)-3-pyridinyl]methanone (C31H25F12N3O2)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C2=C(C=NC=C2)C(=O)N3CCC[C@H]3C(C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)(C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)O

InChI

InChI=1S/C31H25F12N3O2/c32-28(33,34)19-10-17(11-20(14-19)29(35,36)37)27(48,18-12-21(30(38,39)40)15-22(13-18)31(41,42)43)25-4-3-9-46(25)26(47)23-16-44-6-5-24(23)45-7-1-2-8-45/h5-6,10-16,25,48H,1-4,7-9H2/t25-/m0/s1

InChIKey

LVJPWYSGCCTYAC-VWLOTQADSA-N

Compound name

[(2S)-2-[bis[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]pyrrolidin-1-yl]-(4-pyrrolidin-1-ylpyridin-3-yl)methanone

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]+	700.18282	252.0
[M+Na]+	722.16476	257.6
[M-H]-	698.16826	249.1
[M+NH4]+	717.20936	249.2
[M+K]+	738.13870	248.9
[M+H-H2O]+	682.17280	233.6
[M+HCOO]-	744.17374	244.3
[M+CH3COO]-	758.18939	265.9
[M+Na-2H]-	720.15021	244.1
[M]+	699.17499	233.1
[M]-	699.17609	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.18282

252.0

[M+Na]+

722.16476

257.6

[M-H]-

698.16826

249.1

[M+NH4]+

717.20936

249.2

[M+K]+

738.13870

248.9

[M+H-H2O]+

682.17280

233.6

[M+HCOO]-

744.17374

244.3

[M+CH3COO]-

758.18939

265.9

[M+Na-2H]-

720.15021

244.1

[M]+

699.17499

233.1

[M]-

699.17609

233.1

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

{(2s)-2-{bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl}-1-pyrrolidinyl}[4-(1-pyrrolidinyl)-3-pyridinyl]methanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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