PubChemLite - (2r)-4-methyl-2-[(3s,4s)-3-phenyl-4-[[4-(3-phenylpropyl)-1-piperidyl]methyl]pyrrolidin-1-yl]pentanoic acid (C31H44N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H](C(=O)O)N1C[C@@H]([C@H](C1)C2=CC=CC=C2)CN3CCC(CC3)CCCC4=CC=CC=C4

InChI

InChI=1S/C31H44N2O2/c1-24(2)20-30(31(34)35)33-22-28(29(23-33)27-14-7-4-8-15-27)21-32-18-16-26(17-19-32)13-9-12-25-10-5-3-6-11-25/h3-8,10-11,14-15,24,26,28-30H,9,12-13,16-23H2,1-2H3,(H,34,35)/t28-,29+,30+/m0/s1

InChIKey

CJUKLRWBGYEIRM-FRXPANAUSA-N

Compound name

(2R)-4-methyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]pentanoic 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]+	477.34755	223.2
[M+Na]+	499.32949	220.6
[M-H]-	475.33299	228.7
[M+NH4]+	494.37409	227.5
[M+K]+	515.30343	214.1
[M+H-H2O]+	459.33753	210.8
[M+HCOO]-	521.33847	231.1
[M+CH3COO]-	535.35412	237.7
[M+Na-2H]-	497.31494	213.3
[M]+	476.33972	216.8
[M]-	476.34082	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.34755

223.2

[M+Na]+

499.32949

220.6

[M-H]-

475.33299

228.7

[M+NH4]+

494.37409

227.5

[M+K]+

515.30343

214.1

[M+H-H2O]+

459.33753

210.8

[M+HCOO]-

521.33847

231.1

[M+CH3COO]-

535.35412

237.7

[M+Na-2H]-

497.31494

213.3

[M]+

476.33972

216.8

[M]-

476.34082

216.8

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

(2r)-4-methyl-2-[(3s,4s)-3-phenyl-4-[[4-(3-phenylpropyl)-1-piperidyl]methyl]pyrrolidin-1-yl]pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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