CID 10042942

Predicentrine

Structural Information

Molecular Formula
C20H23NO4
SMILES
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)O
InChI
InChI=1S/C20H23NO4/c1-21-6-5-11-8-15(22)20(25-4)19-13-10-17(24-3)16(23-2)9-12(13)7-14(21)18(11)19/h8-10,14,22H,5-7H2,1-4H3/t14-/m0/s1
InChIKey
OUTYMWDDJORZOH-AWEZNQCLSA-N
Compound name
(6aS)-1,9,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

22
Patents

341.16272 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.169996 181.9
[M+Na]+ 364.151938 190.3
[M-H]- 340.155444 184.7
[M+NH4]+ 359.196543 197.2
[M+K]+ 380.125878 186.3
[M+H-H2O]+ 324.159980 173.1
[M+HCOO]- 386.160921 195.0
[M+CH3COO]- 400.176571 216.7
[M+Na-2H]- 362.137386 185.5
[M]+ 341.16217142 186.2
[M]- 341.16326858 186.2
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