CID 3079730

126356-27-2

Structural Information

Molecular Formula
C22H31NO3
SMILES
C[C@@H]1C[C@@]([C@@H]2CCCC[C@H]2N1CCC3=CC(=C(C=C3)OC)OC)(C#C)O
InChI
InChI=1S/C22H31NO3/c1-5-22(24)15-16(2)23(19-9-7-6-8-18(19)22)13-12-17-10-11-20(25-3)21(14-17)26-4/h1,10-11,14,16,18-19,24H,6-9,12-13,15H2,2-4H3/t16-,18-,19-,22-/m1/s1
InChIKey
LEOOQJBPOUPUDQ-WGQQHEPDSA-N
Compound name
(2R,4R,4aR,8aR)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethynyl-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.2304 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.23768 186.2
[M+Na]+ 380.21962 197.5
[M+NH4]+ 375.26422 191.3
[M+K]+ 396.19356 185.3
[M-H]- 356.22312 181.2
[M+Na-2H]- 378.20507 187.8
[M]+ 357.22985 185.7
[M]- 357.23095 185.7
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

No patent data available for this compound.