PubChemLite - Pf-00446687 (C28H36F2N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](C1(C2=CC=CC=C2)O)C)C(=O)[C@@H]3CN(C[C@H]3C4=C(C=C(C=C4)F)F)C(C)(C)C

InChI

InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28?/m0/s1

InChIKey

WHPJOAUPIZDJNX-YTEQHECZSA-N

Compound name

[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-hydroxy-3,5-dimethyl-4-phenylpiperidin-1-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]+	471.28176	221.6
[M+Na]+	493.26370	231.3
[M+NH4]+	488.30830	227.3
[M+K]+	509.23764	224.6
[M-H]-	469.26720	223.7
[M+Na-2H]-	491.24915	226.4
[M]+	470.27393	223.5
[M]-	470.27503	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.28176

221.6

[M+Na]+

493.26370

231.3

[M+NH4]+

488.30830

227.3

[M+K]+

509.23764

224.6

[M-H]-

469.26720

223.7

[M+Na-2H]-

491.24915

226.4

[M]+

470.27393

223.5

[M]-

470.27503

223.5

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

Pf-00446687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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