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]+ 357.19348 186.6
[M+Na]+ 379.17542 195.2
[M-H]- 355.17892 189.8
[M+NH4]+ 374.22002 203.2
[M+K]+ 395.14936 185.4
[M+H-H2O]+ 339.18346 180.4
[M+HCOO]- 401.18440 198.7
[M+CH3COO]- 415.20005 212.1
[M+Na-2H]- 377.16087 193.1
[M]+ 356.18565 189.8
[M]- 356.18675 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.