CID 3077974

Brn 4766547

Structural Information

Molecular Formula
C25H33NO2
SMILES
CCCCCCCCOC1CCC(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C25H33NO2/c1-2-3-4-5-6-10-19-28-25-18-17-24(27)26(25)20-21-13-15-23(16-14-21)22-11-8-7-9-12-22/h7-9,11-16,25H,2-6,10,17-20H2,1H3
InChIKey
AIIABJVBUUNQSQ-UHFFFAOYSA-N
Compound name
5-octoxy-1-[(4-phenylphenyl)methyl]pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

379.25113 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.25841 197.4
[M+Na]+ 402.24035 201.1
[M-H]- 378.24385 204.2
[M+NH4]+ 397.28495 209.2
[M+K]+ 418.21429 194.9
[M+H-H2O]+ 362.24839 186.9
[M+HCOO]- 424.24933 216.4
[M+CH3COO]- 438.26498 220.4
[M+Na-2H]- 400.22580 194.9
[M]+ 379.25058 199.1
[M]- 379.25168 199.1
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

patents stripe