PubChemLite - 1-{[(3r)-3-methyl-4-({4-[(1s)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide (C19H26F3N3O4S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1S(=O)(=O)C2=CC=C(C=C2)[C@@](C)(C(F)(F)F)O)CC3(CC3)C(=O)N

InChI

InChI=1S/C19H26F3N3O4S/c1-13-11-24(12-18(7-8-18)16(23)26)9-10-25(13)30(28,29)15-5-3-14(4-6-15)17(2,27)19(20,21)22/h3-6,13,27H,7-12H2,1-2H3,(H2,23,26)/t13-,17+/m1/s1

InChIKey

YJFULAYRAKPBCY-DYVFJYSZSA-N

Compound name

1-[[(3R)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]sulfonylpiperazin-1-yl]methyl]cyclopropane-1-carboxamide

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]+	450.16688	194.2
[M+Na]+	472.14882	199.6
[M-H]-	448.15232	194.7
[M+NH4]+	467.19342	196.7
[M+K]+	488.12276	194.5
[M+H-H2O]+	432.15686	185.4
[M+HCOO]-	494.15780	197.0
[M+CH3COO]-	508.17345	227.6
[M+Na-2H]-	470.13427	195.5
[M]+	449.15905	191.7
[M]-	449.16015	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.16688

194.2

[M+Na]+

472.14882

199.6

[M-H]-

448.15232

194.7

[M+NH4]+

467.19342

196.7

[M+K]+

488.12276

194.5

[M+H-H2O]+

432.15686

185.4

[M+HCOO]-

494.15780

197.0

[M+CH3COO]-

508.17345

227.6

[M+Na-2H]-

470.13427

195.5

[M]+

449.15905

191.7

[M]-

449.16015

191.7

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

1-{[(3r)-3-methyl-4-({4-[(1s)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]phenyl}sulfonyl)piperazin-1-yl]methyl}cyclopropanecarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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