PubChemLite - Chembl320386 (C31H42N2O2)

Structural Information

Molecular Formula

SMILES

C1CC(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/C31H42N2O2/c34-31(35)30(27-15-8-16-27)33-22-28(29(23-33)26-13-5-2-6-14-26)21-32-19-17-25(18-20-32)12-7-11-24-9-3-1-4-10-24/h1-6,9-10,13-14,25,27-30H,7-8,11-12,15-23H2,(H,34,35)/t28-,29+,30+/m0/s1

InChIKey

QAAUGXPLWDIPBN-FRXPANAUSA-N

Compound name

(2R)-2-cyclobutyl-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]+	475.33190	215.9
[M+Na]+	497.31384	212.2
[M-H]-	473.31734	223.5
[M+NH4]+	492.35844	213.9
[M+K]+	513.28778	208.8
[M+H-H2O]+	457.32188	197.8
[M+HCOO]-	519.32282	223.2
[M+CH3COO]-	533.33847	237.0
[M+Na-2H]-	495.29929	206.8
[M]+	474.32407	215.7
[M]-	474.32517	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.33190

215.9

[M+Na]+

497.31384

212.2

[M-H]-

473.31734

223.5

[M+NH4]+

492.35844

213.9

[M+K]+

513.28778

208.8

[M+H-H2O]+

457.32188

197.8

[M+HCOO]-

519.32282

223.2

[M+CH3COO]-

533.33847

237.0

[M+Na-2H]-

495.29929

206.8

[M]+

474.32407

215.7

[M]-

474.32517

215.7

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

Chembl320386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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