CID 60932

Chembl27926

Structural Information

Molecular Formula
C22H25NO2
SMILES
C1CC(C2=C(C1)C3=C(C=C2)OCO3)CN4CCC(C4)C5=CC=CC=C5
InChI
InChI=1S/C22H25NO2/c1-2-5-16(6-3-1)17-11-12-23(13-17)14-18-7-4-8-20-19(18)9-10-21-22(20)25-15-24-21/h1-3,5-6,9-10,17-18H,4,7-8,11-15H2
InChIKey
HAEPGZUGYMHCJE-UHFFFAOYSA-N
Compound name
3-phenyl-1-(6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-6-ylmethyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

335.18854 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19582 178.9
[M+Na]+ 358.17776 183.8
[M-H]- 334.18126 189.1
[M+NH4]+ 353.22236 193.4
[M+K]+ 374.15170 180.3
[M+H-H2O]+ 318.18580 170.9
[M+HCOO]- 380.18674 193.0
[M+CH3COO]- 394.20239 188.8
[M+Na-2H]- 356.16321 178.2
[M]+ 335.18799 175.7
[M]- 335.18909 175.7
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