PubChemLite - Chembl322603 (C33H46N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)[C@H](C(=O)O)N2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)(CCCC5=CC=CC=C5)O

InChI

InChI=1S/C33H46N2O3/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/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/t29-,30+,31+/m0/s1

InChIKey

WUHUVZJYMLYIBB-OJDZSJEKSA-N

Compound name

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-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]+	519.35808	230.6
[M+Na]+	541.34002	226.0
[M-H]-	517.34352	236.8
[M+NH4]+	536.38462	233.5
[M+K]+	557.31396	219.3
[M+H-H2O]+	501.34806	217.1
[M+HCOO]-	563.34900	234.3
[M+CH3COO]-	577.36465	231.9
[M+Na-2H]-	539.32547	220.8
[M]+	518.35025	218.3
[M]-	518.35135	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.35808

230.6

[M+Na]+

541.34002

226.0

[M-H]-

517.34352

236.8

[M+NH4]+

536.38462

233.5

[M+K]+

557.31396

219.3

[M+H-H2O]+

501.34806

217.1

[M+HCOO]-

563.34900

234.3

[M+CH3COO]-

577.36465

231.9

[M+Na-2H]-

539.32547

220.8

[M]+

518.35025

218.3

[M]-

518.35135

218.3

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

Chembl322603

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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