CID 21797

Pyrrolifene

Structural Information

Molecular Formula

C₂₃H₂₉NO₂

SMILES

CC(CN1CCCC1)C(CC2=CC=CC=C2)(C3=CC=CC=C3)OC(=O)C

InChI

InChI=1S/C23H29NO2/c1-19(18-24-15-9-10-16-24)23(26-20(2)25,22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3

InChIKey

XPSOFSIDLMRECY-UHFFFAOYSA-N

Compound name

(3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 444
Patents: 351.21982 Da
Monoisotopic Mass: 4.2
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]+	352.227096	188.8
[M+Na]+	374.209038	190.4
[M-H]-	350.212544	195.4
[M+NH4]+	369.253643	200.9
[M+K]+	390.182978	186.4
[M+H-H2O]+	334.217080	179.1
[M+HCOO]-	396.218021	205.0
[M+CH3COO]-	410.233671	212.5
[M+Na-2H]-	372.194486	188.2
[M]+	351.21927142	187.0
[M]-	351.22036858	187.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe