CID 5092

Rolipram

Structural Information

Molecular Formula

C₁₆H₂₁NO₃

SMILES

COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3

InChI

InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)

InChIKey

HJORMJIFDVBMOB-UHFFFAOYSA-N

Compound name

4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1676
References: 29010
Patents: 275.15213 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

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]+	276.159406	164.5
[M+Na]+	298.141348	169.5
[M-H]-	274.144854	171.2
[M+NH4]+	293.185953	181.7
[M+K]+	314.115288	165.9
[M+H-H2O]+	258.149390	156.9
[M+HCOO]-	320.150331	183.4
[M+CH3COO]-	334.165981	194.2
[M+Na-2H]-	296.126796	162.2
[M]+	275.15158142	161.0
[M]-	275.15267858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe