CID 3066432

110370-47-3

Structural Information

Molecular Formula
C24H33NO2
SMILES
CCCCCN1[C@@H](C[C@]([C@@H]2[C@@H]1CCCC2)(C#C)OC(=O)C3=CC=CC=C3)C
InChI
InChI=1S/C24H33NO2/c1-4-6-12-17-25-19(3)18-24(5-2,21-15-10-11-16-22(21)25)27-23(26)20-13-8-7-9-14-20/h2,7-9,13-14,19,21-22H,4,6,10-12,15-18H2,1,3H3/t19-,21+,22+,24+/m1/s1
InChIKey
OVNKARABNITWOQ-LTYHASHMSA-N
Compound name
[(2R,4S,4aS,8aS)-4-ethynyl-2-methyl-1-pentyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.25113 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.258406 191.4
[M+Na]+ 390.240348 197.7
[M-H]- 366.243854 193.2
[M+NH4]+ 385.284953 203.3
[M+K]+ 406.214288 188.2
[M+H-H2O]+ 350.248390 176.6
[M+HCOO]- 412.249331 198.5
[M+CH3COO]- 426.264981 222.8
[M+Na-2H]- 388.225796 189.4
[M]+ 367.25058142 182.9
[M]- 367.25167858 182.9
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.