CID 117398

Brn 1513507

Structural Information

Molecular Formula
C25H31NO4
SMILES
CCCC1(CCN(C1)CCC2=CC=C(C=C2)OC(=O)C)C3=CC(=CC=C3)OC(=O)C
InChI
InChI=1S/C25H31NO4/c1-4-13-25(22-6-5-7-24(17-22)30-20(3)28)14-16-26(18-25)15-12-21-8-10-23(11-9-21)29-19(2)27/h5-11,17H,4,12-16,18H2,1-3H3
InChIKey
TUZIOXPOHMWNKY-UHFFFAOYSA-N
Compound name
[4-[2-[3-(3-acetyloxyphenyl)-3-propylpyrrolidin-1-yl]ethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.2253 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.23258 201.9
[M+Na]+ 432.21452 206.2
[M-H]- 408.21802 209.5
[M+NH4]+ 427.25912 214.4
[M+K]+ 448.18846 202.3
[M+H-H2O]+ 392.22256 192.4
[M+HCOO]- 454.22350 219.7
[M+CH3COO]- 468.23915 223.6
[M+Na-2H]- 430.19997 198.9
[M]+ 409.22475 204.9
[M]- 409.22585 204.9
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.