PubChemLite - Chembl20896 (C32H44N2O2)

Structural Information

Molecular Formula

SMILES

C1CC(C1)C[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)CCCC5=CC=CC=C5

InChI

InChI=1S/C32H44N2O2/c35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25/h1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36)/t29-,30+,31+/m0/s1

InChIKey

CZNWHUFRZNZRGS-OJDZSJEKSA-N

Compound name

(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic 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]+	489.34755	220.1
[M+Na]+	511.32949	215.9
[M-H]-	487.33299	227.5
[M+NH4]+	506.37409	217.5
[M+K]+	527.30343	212.3
[M+H-H2O]+	471.33753	201.8
[M+HCOO]-	533.33847	227.0
[M+CH3COO]-	547.35412	239.7
[M+Na-2H]-	509.31494	210.5
[M]+	488.33972	220.2
[M]-	488.34082	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.34755

220.1

[M+Na]+

511.32949

215.9

[M-H]-

487.33299

227.5

[M+NH4]+

506.37409

217.5

[M+K]+

527.30343

212.3

[M+H-H2O]+

471.33753

201.8

[M+HCOO]-

533.33847

227.0

[M+CH3COO]-

547.35412

239.7

[M+Na-2H]-

509.31494

210.5

[M]+

488.33972

220.2

[M]-

488.34082

220.2

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

Chembl20896

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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