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	217.8
[M+Na]+	493.26370	223.0
[M-H]-	469.26720	223.6
[M+NH4]+	488.30830	226.4
[M+K]+	509.23764	216.2
[M+H-H2O]+	453.27174	206.2
[M+HCOO]-	515.27268	225.2
[M+CH3COO]-	529.28833	236.4
[M+Na-2H]-	491.24915	210.2
[M]+	470.27393	211.3
[M]-	470.27503	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.28176

217.8

[M+Na]+

493.26370

223.0

[M-H]-

469.26720

223.6

[M+NH4]+

488.30830

226.4

[M+K]+

509.23764

216.2

[M+H-H2O]+

453.27174

206.2

[M+HCOO]-

515.27268

225.2

[M+CH3COO]-

529.28833

236.4

[M+Na-2H]-

491.24915

210.2

[M]+

470.27393

211.3

[M]-

470.27503

211.3

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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