CID 428177

74051-01-7

Structural Information

Molecular Formula
C25H25NO2
SMILES
CC(=O)OC1CC(CC2=C1C3=CC=CC=C3C=C2)N4CCC5=CC=CC=C5C4
InChI
InChI=1S/C25H25NO2/c1-17(27)28-24-15-22(26-13-12-18-6-2-3-8-21(18)16-26)14-20-11-10-19-7-4-5-9-23(19)25(20)24/h2-11,22,24H,12-16H2,1H3
InChIKey
HOZNBXMCRXBDSF-UHFFFAOYSA-N
Compound name
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,3,4-tetrahydrophenanthren-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.18854 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.19582 190.0
[M+Na]+ 394.17776 194.5
[M-H]- 370.18126 195.9
[M+NH4]+ 389.22236 202.6
[M+K]+ 410.15170 187.9
[M+H-H2O]+ 354.18580 178.4
[M+HCOO]- 416.18674 201.5
[M+CH3COO]- 430.20239 197.7
[M+Na-2H]- 392.16321 192.7
[M]+ 371.18799 185.8
[M]- 371.18909 185.8
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.