CID 5315336

(+)-xanthoplanine

Structural Information

Molecular Formula
C21H26NO4
SMILES
C[N+]1(CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)O)OC)OC)C
InChI
InChI=1S/C21H25NO4/c1-22(2)7-6-12-10-18(25-4)21(26-5)20-14-11-17(24-3)16(23)9-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3/p+1
InChIKey
FGUCOPALAZXICJ-UHFFFAOYSA-O
Compound name
1,2,10-trimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.1862 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.193476 186.6
[M+Na]+ 379.175418 195.2
[M-H]- 355.178924 189.8
[M+NH4]+ 374.220023 203.2
[M+K]+ 395.149358 185.4
[M+H-H2O]+ 339.183460 180.4
[M+HCOO]- 401.184401 198.7
[M+CH3COO]- 415.200051 212.1
[M+Na-2H]- 377.160866 193.1
[M]+ 356.18565142 189.8
[M]- 356.18674858 189.8
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

No patent data available for this compound.