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]+ 368.25841 191.4
[M+Na]+ 390.24035 197.7
[M-H]- 366.24385 193.2
[M+NH4]+ 385.28495 203.3
[M+K]+ 406.21429 188.2
[M+H-H2O]+ 350.24839 176.6
[M+HCOO]- 412.24933 198.5
[M+CH3COO]- 426.26498 222.8
[M+Na-2H]- 388.22580 189.4
[M]+ 367.25058 182.9
[M]- 367.25168 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.