PubChemLite - Chembl329555 (C27H30N2O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=COC=C5

InChI

InChI=1S/C27H30N2O2/c30-27(24-13-16-31-20-24)29-18-25(26(19-29)23-9-5-2-6-10-23)17-28-14-11-22(12-15-28)21-7-3-1-4-8-21/h1-10,13,16,20,22,25-26H,11-12,14-15,17-19H2/t25-,26+/m0/s1

InChIKey

KZKYZZKICCXPDX-IZZNHLLZSA-N

Compound name

furan-3-yl-[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-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]+	415.23802	201.6
[M+Na]+	437.21996	203.5
[M-H]-	413.22346	213.8
[M+NH4]+	432.26456	209.7
[M+K]+	453.19390	198.4
[M+H-H2O]+	397.22800	190.1
[M+HCOO]-	459.22894	215.7
[M+CH3COO]-	473.24459	208.9
[M+Na-2H]-	435.20541	195.5
[M]+	414.23019	195.7
[M]-	414.23129	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.23802

201.6

[M+Na]+

437.21996

203.5

[M-H]-

413.22346

213.8

[M+NH4]+

432.26456

209.7

[M+K]+

453.19390

198.4

[M+H-H2O]+

397.22800

190.1

[M+HCOO]-

459.22894

215.7

[M+CH3COO]-

473.24459

208.9

[M+Na-2H]-

435.20541

195.5

[M]+

414.23019

195.7

[M]-

414.23129

195.7

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

Chembl329555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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