CID 23271908

59272-74-1

Structural Information

Molecular Formula
C19H27NO3
SMILES
CN1CCC2=CC(=C(C3=C2C1CCC34CCC(CC4)O)O)OC
InChI
InChI=1S/C19H27NO3/c1-20-10-6-12-11-15(23-2)18(22)17-16(12)14(20)5-9-19(17)7-3-13(21)4-8-19/h11,13-14,21-22H,3-10H2,1-2H3
InChIKey
XLVLBRPMJIIOTK-UHFFFAOYSA-N
Compound name
5-methoxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,4'-cyclohexane]-1',6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

317.1991 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.206376 177.6
[M+Na]+ 340.188318 182.6
[M-H]- 316.191824 179.0
[M+NH4]+ 335.232923 194.0
[M+K]+ 356.162258 177.6
[M+H-H2O]+ 300.196360 169.2
[M+HCOO]- 362.197301 185.4
[M+CH3COO]- 376.212951 185.6
[M+Na-2H]- 338.173766 179.7
[M]+ 317.19855142 171.8
[M]- 317.19964858 171.8
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