PubChemLite - Chembl209482 (C31H36N2O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)[C@H]2CC(=O)N(C2)C3=CC=CC(=C3)NCCCC4=CC=CC=C4)OC5CCCC5

InChI

InChI=1S/C31H36N2O3/c1-35-29-17-16-24(19-30(29)36-28-14-5-6-15-28)25-20-31(34)33(22-25)27-13-7-12-26(21-27)32-18-8-11-23-9-3-2-4-10-23/h2-4,7,9-10,12-13,16-17,19,21,25,28,32H,5-6,8,11,14-15,18,20,22H2,1H3/t25-/m0/s1

InChIKey

FGUFUQMGIUEYTJ-VWLOTQADSA-N

Compound name

(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-[3-(3-phenylpropylamino)phenyl]pyrrolidin-2-one

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]+	485.27986	218.9
[M+Na]+	507.26180	220.5
[M-H]-	483.26530	232.1
[M+NH4]+	502.30640	226.8
[M+K]+	523.23574	214.0
[M+H-H2O]+	467.26984	207.0
[M+HCOO]-	529.27078	237.3
[M+CH3COO]-	543.28643	225.6
[M+Na-2H]-	505.24725	212.5
[M]+	484.27203	216.8
[M]-	484.27313	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.27986

218.9

[M+Na]+

507.26180

220.5

[M-H]-

483.26530

232.1

[M+NH4]+

502.30640

226.8

[M+K]+

523.23574

214.0

[M+H-H2O]+

467.26984

207.0

[M+HCOO]-

529.27078

237.3

[M+CH3COO]-

543.28643

225.6

[M+Na-2H]-

505.24725

212.5

[M]+

484.27203

216.8

[M]-

484.27313

216.8

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

Chembl209482

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe