CID 496750

Nsc698192

Structural Information

Molecular Formula
C22H23NO3
SMILES
CC(C1=CC=CC=C1)NC2CCCC2(C#CC3=CC4=C(C=C3)OCO4)O
InChI
InChI=1S/C22H23NO3/c1-16(18-6-3-2-4-7-18)23-21-8-5-12-22(21,24)13-11-17-9-10-19-20(14-17)26-15-25-19/h2-4,6-7,9-10,14,16,21,23-24H,5,8,12,15H2,1H3
InChIKey
AFOLPEJVKYBYSX-UHFFFAOYSA-N
Compound name
1-[2-(1,3-benzodioxol-5-yl)ethynyl]-2-(1-phenylethylamino)cyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.1678 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.17508 187.3
[M+Na]+ 372.15702 196.1
[M-H]- 348.16052 193.8
[M+NH4]+ 367.20162 200.8
[M+K]+ 388.13096 187.6
[M+H-H2O]+ 332.16506 174.4
[M+HCOO]- 394.16600 199.3
[M+CH3COO]- 408.18165 195.5
[M+Na-2H]- 370.14247 186.8
[M]+ 349.16725 180.1
[M]- 349.16835 180.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.