PubChemLite - Chembl99909 (C32H44N2O2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)[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(28-16-7-8-17-28)34-23-29(30(24-34)27-14-5-2-6-15-27)22-33-20-18-26(19-21-33)13-9-12-25-10-3-1-4-11-25/h1-6,10-11,14-15,26,28-31H,7-9,12-13,16-24H2,(H,35,36)/t29-,30+,31+/m0/s1

InChIKey

KQPOJCCWDXCAIU-OJDZSJEKSA-N

Compound name

(2R)-2-cyclopentyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic 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	223.4
[M+Na]+	511.32949	219.7
[M-H]-	487.33299	231.9
[M+NH4]+	506.37409	228.5
[M+K]+	527.30343	212.9
[M+H-H2O]+	471.33753	211.0
[M+HCOO]-	533.33847	231.2
[M+CH3COO]-	547.35412	226.4
[M+Na-2H]-	509.31494	211.3
[M]+	488.33972	213.4
[M]-	488.34082	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.34755

223.4

[M+Na]+

511.32949

219.7

[M-H]-

487.33299

231.9

[M+NH4]+

506.37409

228.5

[M+K]+

527.30343

212.9

[M+H-H2O]+

471.33753

211.0

[M+HCOO]-

533.33847

231.2

[M+CH3COO]-

547.35412

226.4

[M+Na-2H]-

509.31494

211.3

[M]+

488.33972

213.4

[M]-

488.34082

213.4

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

Chembl99909

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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