PubChemLite - Chembl101961 (C33H40N2O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(CCCC2=CC=CC=C2)O)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)[C@H](C5=CC=CC=C5)C(=O)O

InChI

InChI=1S/C33H40N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-9,11-12,14-17,29-31,38H,10,13,18-25H2,(H,36,37)/t29-,30+,31+/m0/s1

InChIKey

HIMJKDLIRVULLJ-OJDZSJEKSA-N

Compound name

(2R)-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-phenylacetic acid

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]+	513.31118	228.0
[M+Na]+	535.29312	226.4
[M-H]-	511.29662	235.6
[M+NH4]+	530.33772	231.4
[M+K]+	551.26706	219.1
[M+H-H2O]+	495.30116	214.4
[M+HCOO]-	557.30210	236.0
[M+CH3COO]-	571.31775	230.9
[M+Na-2H]-	533.27857	221.2
[M]+	512.30335	219.9
[M]-	512.30445	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.31118

228.0

[M+Na]+

535.29312

226.4

[M-H]-

511.29662

235.6

[M+NH4]+

530.33772

231.4

[M+K]+

551.26706

219.1

[M+H-H2O]+

495.30116

214.4

[M+HCOO]-

557.30210

236.0

[M+CH3COO]-

571.31775

230.9

[M+Na-2H]-

533.27857

221.2

[M]+

512.30335

219.9

[M]-

512.30445

219.9

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

Chembl101961

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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