CID 42608374

Lepadin d

Structural Information

Molecular Formula
C18H35NO2
SMILES
CCC[C@@H](CCCC[C@H]1CCCC2C1C[C@H]([C@@H](N2)C)O)O
InChI
InChI=1S/C18H35NO2/c1-3-7-15(20)10-5-4-8-14-9-6-11-17-16(14)12-18(21)13(2)19-17/h13-21H,3-12H2,1-2H3/t13-,14-,15-,16?,17?,18+/m0/s1
InChIKey
LNSIIDDYOVTXHK-YQZYXFPUSA-N
Compound name
(2S,3R,5S)-5-[(5S)-5-hydroxyoctyl]-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

297.26678 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.27406 179.2
[M+Na]+ 320.25600 180.0
[M-H]- 296.25950 175.7
[M+NH4]+ 315.30060 192.1
[M+K]+ 336.22994 175.1
[M+H-H2O]+ 280.26404 172.3
[M+HCOO]- 342.26498 186.6
[M+CH3COO]- 356.28063 201.3
[M+Na-2H]- 318.24145 176.0
[M]+ 297.26623 172.1
[M]- 297.26733 172.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe