PubChemLite - Chembl320149 (C35H50N2O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN2C[C@@H]([C@H](C2)C3=CC=CC=C3)CN4CCC(CC4)(CCCC5=CC=C(C=C5)CCC(=O)O)O

InChI

InChI=1S/C35H50N2O3/c38-34(39)18-17-29-15-13-28(14-16-29)10-7-19-35(40)20-22-36(23-21-35)25-32-26-37(24-30-8-3-1-4-9-30)27-33(32)31-11-5-2-6-12-31/h2,5-6,11-16,30,32-33,40H,1,3-4,7-10,17-27H2,(H,38,39)/t32-,33+/m0/s1

InChIKey

YYLIUOFKQNBOEB-JHOUSYSJSA-N

Compound name

3-[4-[3-[1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-4-hydroxypiperidin-4-yl]propyl]phenyl]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]+	547.38942	239.3
[M+Na]+	569.37136	235.1
[M-H]-	545.37486	245.4
[M+NH4]+	564.41596	241.4
[M+K]+	585.34530	227.4
[M+H-H2O]+	529.37940	225.4
[M+HCOO]-	591.38034	243.3
[M+CH3COO]-	605.39599	240.2
[M+Na-2H]-	567.35681	228.9
[M]+	546.38159	228.6
[M]-	546.38269	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.38942

239.3

[M+Na]+

569.37136

235.1

[M-H]-

545.37486

245.4

[M+NH4]+

564.41596

241.4

[M+K]+

585.34530

227.4

[M+H-H2O]+

529.37940

225.4

[M+HCOO]-

591.38034

243.3

[M+CH3COO]-

605.39599

240.2

[M+Na-2H]-

567.35681

228.9

[M]+

546.38159

228.6

[M]-

546.38269

228.6

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

Chembl320149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe