PubChemLite - Chembl327800 (C30H34N2O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1C(=O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)C5=CC=CC=C5

InChI

InChI=1S/C30H34N2O2/c1-34-29-15-9-8-14-27(29)30(33)32-21-26(28(22-32)25-12-6-3-7-13-25)20-31-18-16-24(17-19-31)23-10-4-2-5-11-23/h2-15,24,26,28H,16-22H2,1H3/t26-,28+/m0/s1

InChIKey

ISEJXEBPPGQCCY-XTEPFMGCSA-N

Compound name

(2-methoxyphenyl)-[(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]+	455.26930	215.0
[M+Na]+	477.25124	216.2
[M-H]-	453.25474	225.8
[M+NH4]+	472.29584	220.7
[M+K]+	493.22518	209.0
[M+H-H2O]+	437.25928	201.2
[M+HCOO]-	499.26022	227.7
[M+CH3COO]-	513.27587	220.6
[M+Na-2H]-	475.23669	209.2
[M]+	454.26147	208.6
[M]-	454.26257	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.26930

215.0

[M+Na]+

477.25124

216.2

[M-H]-

453.25474

225.8

[M+NH4]+

472.29584

220.7

[M+K]+

493.22518

209.0

[M+H-H2O]+

437.25928

201.2

[M+HCOO]-

499.26022

227.7

[M+CH3COO]-

513.27587

220.6

[M+Na-2H]-

475.23669

209.2

[M]+

454.26147

208.6

[M]-

454.26257

208.6

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

Chembl327800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe